5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide

C157H131ClF22N18O9 — CID 159678769

IUPAC5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide
SMILESCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1cc(C(F)(F)F)cc1C1CC1.CCc1cccc2c(C(C)=O)cn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(=O)NC)c3)c12.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(Cl)c2)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(C(F)(F)F)cc23)cc1.O=C(Cn1cc(C(F)F)cc1C(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2
InChIInChI=1S/C35H31F3N4O3.C33H30F6N4O2.C31H24F5N3O.C29H24ClF2N3O2.C29H22F6N4O/c1-4-22-7-5-8-27-29(20(2)43)18-42(34(22)27)19-32(44)41-31(15-21-13-24(36)17-25(37)14-21)33-26(9-6-12-40-33)23-10-11-30(38)28(16-23)35(45)39-3;1-3-28(43-17-21(33(37,38)39)15-29(43)19-6-7-19)32(45)42-27(13-18-11-22(34)16-23(35)12-18)30-24(5-4-10-41-30)20-8-9-26(36)25(14-20)31(44)40-2;1-18-4-6-20(7-5-18)25-3-2-10-37-30(25)28(13-19-11-23(32)16-24(33)12-19)39-29(40)14-21-17-38-27-9-8-22(15-26(21)27)31(34,35)36;1-33-29(37)21-7-3-6-20(16-21)25-9-4-10-34-28(25)26(14-19-12-23(31)17-24(32)13-19)35-27(36)15-18-5-2-8-22(30)11-18;30-20-7-16(8-21(31)12-20)9-24(38-26(40)15-39-14-19(28(32)33)11-25(39)29(34)35)27-22(4-2-6-36-27)18-10-17-3-1-5-23(17)37-13-18/h5-14,16-18,31H,4,15,19H2,1-3H3,(H,39,45)(H,41,44);4-5,8-12,14-17,19,27-28H,3,6-7,13H2,1-2H3,(H,40,44)(H,42,45);2-12,15-17,28,38H,13-14H2,1H3,(H,39,40);2-13,16-17,26H,14-15H2,1H3,(H,33,37)(H,35,36);1-4,6-8,10-14,24,28-29H,5,9,15H2,(H,38,40)/t31-;27-,28?;28-;26-;24-/m00000/s1
InChIKeyMUYGUPMJASKKGB-CLTYGCQUSA-N
MW2867.30 g/mol
LogP33.55
Rot. Bonds44

About 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide

5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide (PubChem CID 159678769) has the molecular formula C157H131ClF22N18O9 and a molecular weight of 2867.30 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide
PubChem CID159678769
Molecular FormulaC157H131ClF22N18O9
Molecular Weight2867.30 g/mol
Exact Mass2864.97
IUPAC Name5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide
SMILESCCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1cc(C(F)(F)F)cc1C1CC1.CCc1cccc2c(C(C)=O)cn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(=O)NC)c3)c12.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(Cl)c2)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(C(F)(F)F)cc23)cc1.O=C(Cn1cc(C(F)F)cc1C(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2
InChIInChI=1S/C35H31F3N4O3.C33H30F6N4O2.C31H24F5N3O.C29H24ClF2N3O2.C29H22F6N4O/c1-4-22-7-5-8-27-29(20(2)43)18-42(34(22)27)19-32(44)41-31(15-21-13-24(36)17-25(37)14-21)33-26(9-6-12-40-33)23-10-11-30(38)28(16-23)35(45)39-3;1-3-28(43-17-21(33(37,38)39)15-29(43)19-6-7-19)32(45)42-27(13-18-11-22(34)16-23(35)12-18)30-24(5-4-10-41-30)20-8-9-26(36)25(14-20)31(44)40-2;1-18-4-6-20(7-5-18)25-3-2-10-37-30(25)28(13-19-11-23(32)16-24(33)12-19)39-29(40)14-21-17-38-27-9-8-22(15-26(21)27)31(34,35)36;1-33-29(37)21-7-3-6-20(16-21)25-9-4-10-34-28(25)26(14-19-12-23(31)17-24(32)13-19)35-27(36)15-18-5-2-8-22(30)11-18;30-20-7-16(8-21(31)12-20)9-24(38-26(40)15-39-14-19(28(32)33)11-25(39)29(34)35)27-22(4-2-6-36-27)18-10-17-3-1-5-23(17)37-13-18/h5-14,16-18,31H,4,15,19H2,1-3H3,(H,39,45)(H,41,44);4-5,8-12,14-17,19,27-28H,3,6-7,13H2,1-2H3,(H,40,44)(H,42,45);2-12,15-17,28,38H,13-14H2,1H3,(H,39,40);2-13,16-17,26H,14-15H2,1H3,(H,33,37)(H,35,36);1-4,6-8,10-14,24,28-29H,5,9,15H2,(H,38,40)/t31-;27-,28?;28-;26-;24-/m00000/s1
InChIKeyMUYGUPMJASKKGB-CLTYGCQUSA-N
XLogP33.55
TPSA357.79 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds44
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002867.30
LogP ≤ 533.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide with MolForge

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Related Compounds

spantide II
CID 16131028
(2S,4R)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118322364
(2S,4R)-1-(2-(3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-1H-indol-1-yl)acetyl)-N-(3-chloro-2-fluorobenzyl)-4-fluoropyrrolidine-2-carboxamide
CID 118322396
(2S)-1-[2-[3-acetyl-5-(3-fluoro-3-methylpiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
CID 118332030
(2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethylidene)pyrrolidine-2-carboxamide
CID 118333874
1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123368684
1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
CID 123448576
1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123790199
(2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 132023135
(2S)-1-[2-[3-acetyl-5-(3,3-difluoropiperidine-1-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrrolidine-2-carboxamide
CID 132023243
(2S)-1-[2-[3-acetyl-5-(2-azabicyclo[2.2.1]heptane-2-carbonyl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 132023261
5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(4R)-1-[2,4-bis(difluoromethyl)pyrrol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(2R)-5-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]-1-(3,5-difluorophenyl)-4-oxoheptan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-methyl-3H-isoindol-1-one
CID 157125572

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide (CID 159678769) is 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide is CCC(C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1cc(C(F)(F)F)cc1C1CC1.CCc1cccc2c(C(C)=O)cn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(=O)NC)c3)c12.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc(Cl)c2)c1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(C(F)(F)F)cc23)cc1.O=C(Cn1cc(C(F)F)cc1C(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2.
What is the InChIKey of 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide?
The InChIKey is MUYGUPMJASKKGB-CLTYGCQUSA-N. The full InChI is InChI=1S/C35H31F3N4O3.C33H30F6N4O2.C31H24F5N3O.C29H24ClF2N3O2.C29H22F6N4O/c1-4-22-7-5-8-27-29(20(2)43)18-42(34(22)27)19-32(44)41-31(15-21-13-24(36)17-25(37)14-21)33-26(9-6-12-40-33)23-10-11-30(38)28(16-23)35(45)39-3;1-3-28(43-17-21(33(37,38)39)15-29(43)19-6-7-19)32(45)42-27(13-18-11-22(34)16-23(35)12-18)30-24(5-4-10-41-30)20-8-9-26(36)25(14-20)31(44)40-2;1-18-4-6-20(7-5-18)25-3-2-10-37-30(25)28(13-19-11-23(32)16-24(33)12-19)39-29(40)14-21-17-38-27-9-8-22(15-26(21)27)31(34,35)36;1-33-29(37)21-7-3-6-20(16-21)25-9-4-10-34-28(25)26(14-19-12-23(31)17-24(32)13-19)35-27(36)15-18-5-2-8-22(30)11-18;30-20-7-16(8-21(31)12-20)9-24(38-26(40)15-39-14-19(28(32)33)11-25(39)29(34)35)27-22(4-2-6-36-27)18-10-17-3-1-5-23(17)37-13-18/h5-14,16-18,31H,4,15,19H2,1-3H3,(H,39,45)(H,41,44);4-5,8-12,14-17,19,27-28H,3,6-7,13H2,1-2H3,(H,40,44)(H,42,45);2-12,15-17,28,38H,13-14H2,1H3,(H,39,40);2-13,16-17,26H,14-15H2,1H3,(H,33,37)(H,35,36);1-4,6-8,10-14,24,28-29H,5,9,15H2,(H,38,40)/t31-;27-,28?;28-;26-;24-/m00000/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide?
5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide has a molecular weight of 2867.30 g/mol, XLogP of 33.55, 44 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-(3-acetyl-7-ethylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-[2,4-bis(difluoromethyl)pyrrol-1-yl]-N-[(1S)-1-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide;3-[2-[(1S)-1-[[2-(3-chlorophenyl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[2-[2-cyclopropyl-4-(trifluoromethyl)pyrrol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[5-(trifluoromethyl)-1H-indol-3-yl]acetamide is sourced from PubChem (CID 159678769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).