(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C150H148Cl6F19N9O29 — CID 159636866

IUPAC(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(CC(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F)C(=O)O.COc1ncccc1-c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1Oc1cnc(OC(C)C)c(Cl)c1.O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(COc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C29H31ClF4N2O4.C27H32FNO4.C26H25ClFN3O6.C24H23ClF4O5.C23H20ClF4NO5.C21H17Cl2F5N2O5/c30-20-5-6-23(29(32,33)34)19(12-20)15-35-10-7-17(8-11-35)16-40-26-14-24(31)22(13-21(26)18-3-4-18)27(37)36-9-1-2-25(36)28(38)39;28-22-9-23(33-13-27-10-14-3-15(11-27)5-16(4-14)12-27)20(17-1-2-17)8-21(22)25(30)29-19-6-18(7-19)24(29)26(31)32;1-14(2)36-24-19(27)10-15(13-30-24)37-22-12-20(28)18(25(32)31-9-5-7-21(31)26(33)34)11-17(22)16-6-4-8-29-23(16)35-3;1-12(2)18(23(31)32)10-22(30)20-9-19(13-3-4-13)14(5-21(20)26)11-33-16-6-15(25)7-17(8-16)34-24(27,28)29;24-14-7-15(9-16(8-14)34-23(26,27)28)33-11-13-6-19(25)18(10-17(13)12-3-4-12)21(30)29-5-1-2-20(29)22(31)32;22-13-6-12(18(31)30-3-1-2-16(30)19(32)33)15(24)4-10(13)8-34-11-5-14(23)17(29-7-11)35-9-21(27,28)20(25)26/h5-6,12-14,17-18,25H,1-4,7-11,15-16H2,(H,38,39);8-9,14-19,24H,1-7,10-13H2,(H,31,32);4,6,8,10-14,21H,5,7,9H2,1-3H3,(H,33,34);5-9,12-13,18H,3-4,10-11H2,1-2H3,(H,31,32);6-10,12,20H,1-5,11H2,(H,31,32);4-7,16,20H,1-3,8-9H2,(H,32,33)/t25-;14?,15?,16?,18?,19?,24-,27?;21-;;20-;16-/m000.00/s1
InChIKeyMPVWGIIDHHSMHC-SXLWKVBDSA-N
MW3114.55 g/mol
LogP33.92
Rot. Bonds48

About (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 159636866) has the molecular formula C150H148Cl6F19N9O29 and a molecular weight of 3114.55 g/mol. Its IUPAC name is (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID159636866
Molecular FormulaC150H148Cl6F19N9O29
Molecular Weight3114.55 g/mol
Exact Mass3109.82
IUPAC Name(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(CC(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F)C(=O)O.COc1ncccc1-c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1Oc1cnc(OC(C)C)c(Cl)c1.O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(COc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C29H31ClF4N2O4.C27H32FNO4.C26H25ClFN3O6.C24H23ClF4O5.C23H20ClF4NO5.C21H17Cl2F5N2O5/c30-20-5-6-23(29(32,33)34)19(12-20)15-35-10-7-17(8-11-35)16-40-26-14-24(31)22(13-21(26)18-3-4-18)27(37)36-9-1-2-25(36)28(38)39;28-22-9-23(33-13-27-10-14-3-15(11-27)5-16(4-14)12-27)20(17-1-2-17)8-21(22)25(30)29-19-6-18(7-19)24(29)26(31)32;1-14(2)36-24-19(27)10-15(13-30-24)37-22-12-20(28)18(25(32)31-9-5-7-21(31)26(33)34)11-17(22)16-6-4-8-29-23(16)35-3;1-12(2)18(23(31)32)10-22(30)20-9-19(13-3-4-13)14(5-21(20)26)11-33-16-6-15(25)7-17(8-16)34-24(27,28)29;24-14-7-15(9-16(8-14)34-23(26,27)28)33-11-13-6-19(25)18(10-17(13)12-3-4-12)21(30)29-5-1-2-20(29)22(31)32;22-13-6-12(18(31)30-3-1-2-16(30)19(32)33)15(24)4-10(13)8-34-11-5-14(23)17(29-7-11)35-9-21(27,28)20(25)26/h5-6,12-14,17-18,25H,1-4,7-11,15-16H2,(H,38,39);8-9,14-19,24H,1-7,10-13H2,(H,31,32);4,6,8,10-14,21H,5,7,9H2,1-3H3,(H,33,34);5-9,12-13,18H,3-4,10-11H2,1-2H3,(H,31,32);6-10,12,20H,1-5,11H2,(H,31,32);4-7,16,20H,1-3,8-9H2,(H,32,33)/t25-;14?,15?,16?,18?,19?,24-,27?;21-;;20-;16-/m000.00/s1
InChIKeyMPVWGIIDHHSMHC-SXLWKVBDSA-N
XLogP33.92
TPSA485.86 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds48
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003114.55
LogP ≤ 533.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 159636866) is (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is CC(C)C(CC(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F)C(=O)O.COc1ncccc1-c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1Oc1cnc(OC(C)C)c(Cl)c1.O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(COc2cc(Cl)cc(OC(F)(F)F)c2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(COc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F.
What is the InChIKey of (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MPVWGIIDHHSMHC-SXLWKVBDSA-N. The full InChI is InChI=1S/C29H31ClF4N2O4.C27H32FNO4.C26H25ClFN3O6.C24H23ClF4O5.C23H20ClF4NO5.C21H17Cl2F5N2O5/c30-20-5-6-23(29(32,33)34)19(12-20)15-35-10-7-17(8-11-35)16-40-26-14-24(31)22(13-21(26)18-3-4-18)27(37)36-9-1-2-25(36)28(38)39;28-22-9-23(33-13-27-10-14-3-15(11-27)5-16(4-14)12-27)20(17-1-2-17)8-21(22)25(30)29-19-6-18(7-19)24(29)26(31)32;1-14(2)36-24-19(27)10-15(13-30-24)37-22-12-20(28)18(25(32)31-9-5-7-21(31)26(33)34)11-17(22)16-6-4-8-29-23(16)35-3;1-12(2)18(23(31)32)10-22(30)20-9-19(13-3-4-13)14(5-21(20)26)11-33-16-6-15(25)7-17(8-16)34-24(27,28)29;24-14-7-15(9-16(8-14)34-23(26,27)28)33-11-13-6-19(25)18(10-17(13)12-3-4-12)21(30)29-5-1-2-20(29)22(31)32;22-13-6-12(18(31)30-3-1-2-16(30)19(32)33)15(24)4-10(13)8-34-11-5-14(23)17(29-7-11)35-9-21(27,28)20(25)26/h5-6,12-14,17-18,25H,1-4,7-11,15-16H2,(H,38,39);8-9,14-19,24H,1-7,10-13H2,(H,31,32);4,6,8,10-14,21H,5,7,9H2,1-3H3,(H,33,34);5-9,12-13,18H,3-4,10-11H2,1-2H3,(H,31,32);6-10,12,20H,1-5,11H2,(H,31,32);4-7,16,20H,1-3,8-9H2,(H,32,33)/t25-;14?,15?,16?,18?,19?,24-,27?;21-;;20-;16-/m000.00/s1.
What are the key properties of (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 3114.55 g/mol, XLogP of 33.92, 48 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-4-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorophenyl]-4-oxo-2-propan-2-ylbutanoic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159636866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).