(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C162H210F15N13O14S2 — CID 91438179

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CC(F)(F)Cc3ccc(C#N)cc3)CC2)[C@@H](c2cccc(F)c2)C1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CC(F)(F)Cc3ccc(S(C)(=O)=O)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)cn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CC(F)(F)Cc3ccc(S(C)(=O)=O)cc3)CC2)c1.N#Cc1ccc(CC(F)(F)CC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C33H44F2N2O4S.C33H46F2N2O4S.C32H42F5N3O2.C32H38F3N3O2.C32H40F3N3O2/c1-23-4-3-5-27(16-23)30-22-37(31(32(38)39)17-24-6-7-24)21-28(30)20-36-14-12-26(13-15-36)19-33(34,35)18-25-8-10-29(11-9-25)42(2,40)41;1-23-7-6-8-26(17-23)29-22-37(30(31(38)39)32(2,3)4)21-27(29)20-36-15-13-25(14-16-36)19-33(34,35)18-24-9-11-28(12-10-24)42(5,40)41;1-21-6-5-7-23(16-21)26-20-40(28(29(41)42)30(2,3)4)19-24(26)18-39-14-11-22(12-15-39)10-13-31(33,34)27-9-8-25(17-38-27)32(35,36)37;33-28-3-1-2-26(15-28)29-21-38(30(31(39)40)14-22-4-5-22)20-27(29)19-37-12-10-24(11-13-37)17-32(34,35)16-23-6-8-25(18-36)9-7-23;1-31(2,3)29(30(39)40)38-20-26(28(21-38)25-5-4-6-27(33)15-25)19-37-13-11-23(12-14-37)17-32(34,35)16-22-7-9-24(18-36)10-8-22/h3-5,8-11,16,24,26,28,30-31H,6-7,12-15,17-22H2,1-2H3,(H,38,39);6-12,17,25,27,29-30H,13-16,18-22H2,1-5H3,(H,38,39);5-9,16-17,22,24,26,28H,10-15,18-20H2,1-4H3,(H,41,42);1-3,6-9,15,22,24,27,29-30H,4-5,10-14,16-17,19-21H2,(H,39,40);4-10,15,23,26,28-29H,11-14,16-17,19-21H2,1-3H3,(H,39,40)/t28-,30+,31+;27-,29+,30-;24-,26+,28-;27-,29+,30+;26-,28+,29-/m00000/s1
InChIKeyFITWLLDFQURQIK-IYENYYPMSA-N
MW2912.64 g/mol
LogP30.89
Rot. Bonds51

About (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 91438179) has the molecular formula C162H210F15N13O14S2 and a molecular weight of 2912.64 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID91438179
Molecular FormulaC162H210F15N13O14S2
Molecular Weight2912.64 g/mol
Exact Mass2910.53
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CC(F)(F)Cc3ccc(C#N)cc3)CC2)[C@@H](c2cccc(F)c2)C1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CC(F)(F)Cc3ccc(S(C)(=O)=O)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)cn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CC(F)(F)Cc3ccc(S(C)(=O)=O)cc3)CC2)c1.N#Cc1ccc(CC(F)(F)CC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C33H44F2N2O4S.C33H46F2N2O4S.C32H42F5N3O2.C32H38F3N3O2.C32H40F3N3O2/c1-23-4-3-5-27(16-23)30-22-37(31(32(38)39)17-24-6-7-24)21-28(30)20-36-14-12-26(13-15-36)19-33(34,35)18-25-8-10-29(11-9-25)42(2,40)41;1-23-7-6-8-26(17-23)29-22-37(30(31(38)39)32(2,3)4)21-27(29)20-36-15-13-25(14-16-36)19-33(34,35)18-24-9-11-28(12-10-24)42(5,40)41;1-21-6-5-7-23(16-21)26-20-40(28(29(41)42)30(2,3)4)19-24(26)18-39-14-11-22(12-15-39)10-13-31(33,34)27-9-8-25(17-38-27)32(35,36)37;33-28-3-1-2-26(15-28)29-21-38(30(31(39)40)14-22-4-5-22)20-27(29)19-37-12-10-24(11-13-37)17-32(34,35)16-23-6-8-25(18-36)9-7-23;1-31(2,3)29(30(39)40)38-20-26(28(21-38)25-5-4-6-27(33)15-25)19-37-13-11-23(12-14-37)17-32(34,35)16-22-7-9-24(18-36)10-8-22/h3-5,8-11,16,24,26,28,30-31H,6-7,12-15,17-22H2,1-2H3,(H,38,39);6-12,17,25,27,29-30H,13-16,18-22H2,1-5H3,(H,38,39);5-9,16-17,22,24,26,28H,10-15,18-20H2,1-4H3,(H,41,42);1-3,6-9,15,22,24,27,29-30H,4-5,10-14,16-17,19-21H2,(H,39,40);4-10,15,23,26,28-29H,11-14,16-17,19-21H2,1-3H3,(H,39,40)/t28-,30+,31+;27-,29+,30-;24-,26+,28-;27-,29+,30+;26-,28+,29-/m00000/s1
InChIKeyFITWLLDFQURQIK-IYENYYPMSA-N
XLogP30.89
TPSA347.65 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds51
Heavy Atoms206
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002912.64
LogP ≤ 530.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 91438179) is (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CC(F)(F)Cc3ccc(C#N)cc3)CC2)[C@@H](c2cccc(F)c2)C1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CC(F)(F)Cc3ccc(S(C)(=O)=O)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)cn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CC(F)(F)Cc3ccc(S(C)(=O)=O)cc3)CC2)c1.N#Cc1ccc(CC(F)(F)CC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)cc1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is FITWLLDFQURQIK-IYENYYPMSA-N. The full InChI is InChI=1S/C33H44F2N2O4S.C33H46F2N2O4S.C32H42F5N3O2.C32H38F3N3O2.C32H40F3N3O2/c1-23-4-3-5-27(16-23)30-22-37(31(32(38)39)17-24-6-7-24)21-28(30)20-36-14-12-26(13-15-36)19-33(34,35)18-25-8-10-29(11-9-25)42(2,40)41;1-23-7-6-8-26(17-23)29-22-37(30(31(38)39)32(2,3)4)21-27(29)20-36-15-13-25(14-16-36)19-33(34,35)18-24-9-11-28(12-10-24)42(5,40)41;1-21-6-5-7-23(16-21)26-20-40(28(29(41)42)30(2,3)4)19-24(26)18-39-14-11-22(12-15-39)10-13-31(33,34)27-9-8-25(17-38-27)32(35,36)37;33-28-3-1-2-26(15-28)29-21-38(30(31(39)40)14-22-4-5-22)20-27(29)19-37-12-10-24(11-13-37)17-32(34,35)16-23-6-8-25(18-36)9-7-23;1-31(2,3)29(30(39)40)38-20-26(28(21-38)25-5-4-6-27(33)15-25)19-37-13-11-23(12-14-37)17-32(34,35)16-22-7-9-24(18-36)10-8-22/h3-5,8-11,16,24,26,28,30-31H,6-7,12-15,17-22H2,1-2H3,(H,38,39);6-12,17,25,27,29-30H,13-16,18-22H2,1-5H3,(H,38,39);5-9,16-17,22,24,26,28H,10-15,18-20H2,1-4H3,(H,41,42);1-3,6-9,15,22,24,27,29-30H,4-5,10-14,16-17,19-21H2,(H,39,40);4-10,15,23,26,28-29H,11-14,16-17,19-21H2,1-3H3,(H,39,40)/t28-,30+,31+;27-,29+,30-;24-,26+,28-;27-,29+,30+;26-,28+,29-/m00000/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 2912.64 g/mol, XLogP of 30.89, 51 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 91438179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).