2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

C154H196F4N22O10 — CID 160714345

IUPAC2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESCC(C)C(C(=O)O)N1C[C@H](CN2CCC(n3cc(Cc4ccccc4)nc3C(F)F)CC2)[C@@H](c2cccc(F)c2)C1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cc(Cc4ccccc4)nn3C)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4ncccn34)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3nnc4ccccn34)CC2)c1.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C33H44N4O2.C32H39F3N4O2.2C30H39N5O2.C29H35FN4O2/c1-23(2)32(33(38)39)37-21-28(30(22-37)27-12-8-9-24(3)17-27)20-36-15-13-26(14-16-36)31-19-29(34-35(31)4)18-25-10-6-5-7-11-25;1-21(2)29(32(40)41)38-18-24(28(20-38)23-9-6-10-25(33)16-23)17-37-13-11-27(12-14-37)39-19-26(36-31(39)30(34)35)15-22-7-4-3-5-8-22;1-21-5-2-8-24(15-21)26-20-34(27(29(36)37)16-22-6-3-7-22)19-25(26)18-33-13-9-23(10-14-33)28-17-32-30-31-11-4-12-35(28)30;1-21-6-4-9-24(16-21)26-20-34(27(30(36)37)17-22-7-5-8-22)19-25(26)18-33-14-11-23(12-15-33)29-32-31-28-10-2-3-13-35(28)29;30-24-5-3-4-22(15-24)25-19-33(26(29(35)36)14-20-7-8-20)18-23(25)17-32-12-9-21(10-13-32)27-16-31-28-6-1-2-11-34(27)28/h5-12,17,19,23,26,28,30,32H,13-16,18,20-22H2,1-4H3,(H,38,39);3-10,16,19,21,24,27-30H,11-15,17-18,20H2,1-2H3,(H,40,41);2,4-5,8,11-12,15,17,22-23,25-27H,3,6-7,9-10,13-14,16,18-20H2,1H3,(H,36,37);2-4,6,9-10,13,16,22-23,25-27H,5,7-8,11-12,14-15,17-20H2,1H3,(H,36,37);1-6,11,15-16,20-21,23,25-26H,7-10,12-14,17-19H2,(H,35,36)/t28-,30+,32+;24-,28+,29?;2*25-,26+,27+;23-,25+,26+/m00000/s1
InChIKeyRSGUOAICGBPGTM-ZOGYVXQISA-N
MW2591.40 g/mol
LogP25.11
Rot. Bonds43

About 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid

2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 160714345) has the molecular formula C154H196F4N22O10 and a molecular weight of 2591.40 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID160714345
Molecular FormulaC154H196F4N22O10
Molecular Weight2591.40 g/mol
Exact Mass2589.54
IUPAC Name2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
SMILESCC(C)C(C(=O)O)N1C[C@H](CN2CCC(n3cc(Cc4ccccc4)nc3C(F)F)CC2)[C@@H](c2cccc(F)c2)C1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cc(Cc4ccccc4)nn3C)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4ncccn34)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3nnc4ccccn34)CC2)c1.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C33H44N4O2.C32H39F3N4O2.2C30H39N5O2.C29H35FN4O2/c1-23(2)32(33(38)39)37-21-28(30(22-37)27-12-8-9-24(3)17-27)20-36-15-13-26(14-16-36)31-19-29(34-35(31)4)18-25-10-6-5-7-11-25;1-21(2)29(32(40)41)38-18-24(28(20-38)23-9-6-10-25(33)16-23)17-37-13-11-27(12-14-37)39-19-26(36-31(39)30(34)35)15-22-7-4-3-5-8-22;1-21-5-2-8-24(15-21)26-20-34(27(29(36)37)16-22-6-3-7-22)19-25(26)18-33-13-9-23(10-14-33)28-17-32-30-31-11-4-12-35(28)30;1-21-6-4-9-24(16-21)26-20-34(27(30(36)37)17-22-7-5-8-22)19-25(26)18-33-14-11-23(12-15-33)29-32-31-28-10-2-3-13-35(28)29;30-24-5-3-4-22(15-24)25-19-33(26(29(35)36)14-20-7-8-20)18-23(25)17-32-12-9-21(10-13-32)27-16-31-28-6-1-2-11-34(27)28/h5-12,17,19,23,26,28,30,32H,13-16,18,20-22H2,1-4H3,(H,38,39);3-10,16,19,21,24,27-30H,11-15,17-18,20H2,1-2H3,(H,40,41);2,4-5,8,11-12,15,17,22-23,25-27H,3,6-7,9-10,13-14,16,18-20H2,1H3,(H,36,37);2-4,6,9-10,13,16,22-23,25-27H,5,7-8,11-12,14-15,17-20H2,1H3,(H,36,37);1-6,11,15-16,20-21,23,25-26H,7-10,12-14,17-19H2,(H,35,36)/t28-,30+,32+;24-,28+,29?;2*25-,26+,27+;23-,25+,26+/m00000/s1
InChIKeyRSGUOAICGBPGTM-ZOGYVXQISA-N
XLogP25.11
TPSA332.22 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds43
Heavy Atoms190
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002591.40
LogP ≤ 525.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid (CID 160714345) is 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is CC(C)C(C(=O)O)N1C[C@H](CN2CCC(n3cc(Cc4ccccc4)nc3C(F)F)CC2)[C@@H](c2cccc(F)c2)C1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2CN2CCC(c3cc(Cc4ccccc4)nn3C)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4ncccn34)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3nnc4ccccn34)CC2)c1.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is RSGUOAICGBPGTM-ZOGYVXQISA-N. The full InChI is InChI=1S/C33H44N4O2.C32H39F3N4O2.2C30H39N5O2.C29H35FN4O2/c1-23(2)32(33(38)39)37-21-28(30(22-37)27-12-8-9-24(3)17-27)20-36-15-13-26(14-16-36)31-19-29(34-35(31)4)18-25-10-6-5-7-11-25;1-21(2)29(32(40)41)38-18-24(28(20-38)23-9-6-10-25(33)16-23)17-37-13-11-27(12-14-37)39-19-26(36-31(39)30(34)35)15-22-7-4-3-5-8-22;1-21-5-2-8-24(15-21)26-20-34(27(29(36)37)16-22-6-3-7-22)19-25(26)18-33-13-9-23(10-14-33)28-17-32-30-31-11-4-12-35(28)30;1-21-6-4-9-24(16-21)26-20-34(27(30(36)37)17-22-7-5-8-22)19-25(26)18-33-14-11-23(12-15-33)29-32-31-28-10-2-3-13-35(28)29;30-24-5-3-4-22(15-24)25-19-33(26(29(35)36)14-20-7-8-20)18-23(25)17-32-12-9-21(10-13-32)27-16-31-28-6-1-2-11-34(27)28/h5-12,17,19,23,26,28,30,32H,13-16,18,20-22H2,1-4H3,(H,38,39);3-10,16,19,21,24,27-30H,11-15,17-18,20H2,1-2H3,(H,40,41);2,4-5,8,11-12,15,17,22-23,25-27H,3,6-7,9-10,13-14,16,18-20H2,1H3,(H,36,37);2-4,6,9-10,13,16,22-23,25-27H,5,7-8,11-12,14-15,17-20H2,1H3,(H,36,37);1-6,11,15-16,20-21,23,25-26H,7-10,12-14,17-19H2,(H,35,36)/t28-,30+,32+;24-,28+,29?;2*25-,26+,27+;23-,25+,26+/m00000/s1.
What are the key properties of 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid?
2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 2591.40 g/mol, XLogP of 25.11, 43 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-methylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[(4-imidazo[1,2-a]pyrimidin-3-ylpiperidin-1-yl)methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 160714345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).