(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C154H172F16N15O32P5 — CID 157470691

IUPAC(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(O)OCOC(=O)OC(C)C)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(OCC(F)(F)F)OCC(F)(F)F)ccc12.CCCCOP(=O)(O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1.CCCCOP(=O)(OCCCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1.CCOP(=O)(c1ccccc1)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1
InChIInChI=1S/C33H42F2N3O6P.C33H34F2N3O5P.C30H34F2N3O9P.C29H28F8N3O6P.C29H34F2N3O6P/c1-5-7-14-43-45(42,44-15-8-6-2)26-12-13-27-28(23(4)39)20-37(29(27)17-26)21-31(40)38-19-25(34)16-30(38)33(41)36-18-24-11-9-10-22(3)32(24)35;1-4-43-44(42,25-11-6-5-7-12-25)26-13-14-27-28(22(3)39)19-37(29(27)16-26)20-31(40)38-18-24(34)15-30(38)33(41)36-17-23-10-8-9-21(2)32(23)35;1-17(2)44-30(39)42-16-43-45(40,41)22-8-9-23-24(19(4)36)14-34(25(23)11-22)15-27(37)35-13-21(31)10-26(35)29(38)33-12-20-7-5-6-18(3)28(20)32;1-16-4-3-5-18(26(16)31)10-38-27(43)24-8-19(30)11-40(24)25(42)13-39-12-22(17(2)41)21-7-6-20(9-23(21)39)47(44,45-14-28(32,33)34)46-15-29(35,36)37;1-4-5-11-40-41(38,39)22-9-10-23-24(19(3)35)16-33(25(23)13-22)17-27(36)34-15-21(30)12-26(34)29(37)32-14-20-8-6-7-18(2)28(20)31/h9-13,17,20,25,30H,5-8,14-16,18-19,21H2,1-4H3,(H,36,41);5-14,16,19,24,30H,4,15,17-18,20H2,1-3H3,(H,36,41);5-9,11,14,17,21,26H,10,12-13,15-16H2,1-4H3,(H,33,38)(H,40,41);3-7,9,12,19,24H,8,10-11,13-15H2,1-2H3,(H,38,43);6-10,13,16,21,26H,4-5,11-12,14-15,17H2,1-3H3,(H,32,37)(H,38,39)/t25-,30+;24-,30+,44?;21-,26+;19-,24+;21-,26+/m11111/s1
InChIKeyBUZPEEAJPBIOJH-MGYOPWJNSA-N
MW3203.98 g/mol
LogP24.40
Rot. Bonds58

About (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 157470691) has the molecular formula C154H172F16N15O32P5 and a molecular weight of 3203.98 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
PubChem CID157470691
Molecular FormulaC154H172F16N15O32P5
Molecular Weight3203.98 g/mol
Exact Mass3202.07
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(O)OCOC(=O)OC(C)C)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(OCC(F)(F)F)OCC(F)(F)F)ccc12.CCCCOP(=O)(O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1.CCCCOP(=O)(OCCCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1.CCOP(=O)(c1ccccc1)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1
InChIInChI=1S/C33H42F2N3O6P.C33H34F2N3O5P.C30H34F2N3O9P.C29H28F8N3O6P.C29H34F2N3O6P/c1-5-7-14-43-45(42,44-15-8-6-2)26-12-13-27-28(23(4)39)20-37(29(27)17-26)21-31(40)38-19-25(34)16-30(38)33(41)36-18-24-11-9-10-22(3)32(24)35;1-4-43-44(42,25-11-6-5-7-12-25)26-13-14-27-28(22(3)39)19-37(29(27)16-26)20-31(40)38-18-24(34)15-30(38)33(41)36-17-23-10-8-9-21(2)32(23)35;1-17(2)44-30(39)42-16-43-45(40,41)22-8-9-23-24(19(4)36)14-34(25(23)11-22)15-27(37)35-13-21(31)10-26(35)29(38)33-12-20-7-5-6-18(3)28(20)32;1-16-4-3-5-18(26(16)31)10-38-27(43)24-8-19(30)11-40(24)25(42)13-39-12-22(17(2)41)21-7-6-20(9-23(21)39)47(44,45-14-28(32,33)34)46-15-29(35,36)37;1-4-5-11-40-41(38,39)22-9-10-23-24(19(3)35)16-33(25(23)13-22)17-27(36)34-15-21(30)12-26(34)29(37)32-14-20-8-6-7-18(2)28(20)31/h9-13,17,20,25,30H,5-8,14-16,18-19,21H2,1-4H3,(H,36,41);5-14,16,19,24,30H,4,15,17-18,20H2,1-3H3,(H,36,41);5-9,11,14,17,21,26H,10,12-13,15-16H2,1-4H3,(H,33,38)(H,40,41);3-7,9,12,19,24H,8,10-11,13-15H2,1-2H3,(H,38,43);6-10,13,16,21,26H,4-5,11-12,14-15,17H2,1-3H3,(H,32,37)(H,38,39)/t25-,30+;24-,30+,44?;21-,26+;19-,24+;21-,26+/m11111/s1
InChIKeyBUZPEEAJPBIOJH-MGYOPWJNSA-N
XLogP24.40
TPSA583.00 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds58
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003203.98
LogP ≤ 524.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid with MolForge

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Related Compounds

[3-Acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-diethoxyphosphorylindol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-[ethoxy(hydroxy)phosphoryl]indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 123957103
[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 124129381
[[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 124129384
(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124129390
[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 124129392
[1-[2-[(2S,4R)-2-[(3-cyano-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-cyano-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 157440443
(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;[3-carbamoyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 157529297
(2S,4R)-1-[2-(3-acetyl-5-diethoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid
CID 158591301
(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 159064058
[1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid;(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[6-diethoxyphosphoryl-3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 159192328
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-ethylphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenylphosphinic acid;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid
CID 160175493
1-[(2S,4R)-1-[2-(3-acetyl-6-diphenoxyphosphorylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-ethoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]phosphonic acid;[1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-3-(2,2,2-trifluoroacetyl)indol-6-yl]phosphonic acid
CID 160464411

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 157470691) is (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(O)OCOC(=O)OC(C)C)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(C)c2F)c2cc(P(=O)(OCC(F)(F)F)OCC(F)(F)F)ccc12.CCCCOP(=O)(O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1.CCCCOP(=O)(OCCCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1.CCOP(=O)(c1ccccc1)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(C)c3F)c2c1.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
The InChIKey is BUZPEEAJPBIOJH-MGYOPWJNSA-N. The full InChI is InChI=1S/C33H42F2N3O6P.C33H34F2N3O5P.C30H34F2N3O9P.C29H28F8N3O6P.C29H34F2N3O6P/c1-5-7-14-43-45(42,44-15-8-6-2)26-12-13-27-28(23(4)39)20-37(29(27)17-26)21-31(40)38-19-25(34)16-30(38)33(41)36-18-24-11-9-10-22(3)32(24)35;1-4-43-44(42,25-11-6-5-7-12-25)26-13-14-27-28(22(3)39)19-37(29(27)16-26)20-31(40)38-18-24(34)15-30(38)33(41)36-17-23-10-8-9-21(2)32(23)35;1-17(2)44-30(39)42-16-43-45(40,41)22-8-9-23-24(19(4)36)14-34(25(23)11-22)15-27(37)35-13-21(31)10-26(35)29(38)33-12-20-7-5-6-18(3)28(20)32;1-16-4-3-5-18(26(16)31)10-38-27(43)24-8-19(30)11-40(24)25(42)13-39-12-22(17(2)41)21-7-6-20(9-23(21)39)47(44,45-14-28(32,33)34)46-15-29(35,36)37;1-4-5-11-40-41(38,39)22-9-10-23-24(19(3)35)16-33(25(23)13-22)17-27(36)34-15-21(30)12-26(34)29(37)32-14-20-8-6-7-18(2)28(20)31/h9-13,17,20,25,30H,5-8,14-16,18-19,21H2,1-4H3,(H,36,41);5-14,16,19,24,30H,4,15,17-18,20H2,1-3H3,(H,36,41);5-9,11,14,17,21,26H,10,12-13,15-16H2,1-4H3,(H,33,38)(H,40,41);3-7,9,12,19,24H,8,10-11,13-15H2,1-2H3,(H,38,43);6-10,13,16,21,26H,4-5,11-12,14-15,17H2,1-3H3,(H,32,37)(H,38,39)/t25-,30+;24-,30+,44?;21-,26+;19-,24+;21-,26+/m11111/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?
(2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 3203.98 g/mol, XLogP of 24.40, 58 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-[bis(2,2,2-trifluoroethoxy)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(3-acetyl-6-dibutoxyphosphorylindol-1-yl)acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-[ethoxy(phenyl)phosphoryl]indol-1-yl]acetyl]-4-fluoro-N-[(2-fluoro-3-methylphenyl)methyl]pyrrolidine-2-carboxamide;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-butoxyphosphinic acid;[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 157470691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).