1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate

C181H178F18N24O25 — CID 161211054

IUPAC1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(=O)c2ccccc2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC(=O)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CCC(=O)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C33H29F3N4O3.C31H33F3N4O5.C31H31F3N4O5.C31H33F3N4O5.C29H29F3N4O4.C26H23F3N4O3/c1-37-31(41)26-18-22(11-12-27(26)36)25-9-5-13-38-30(25)28(17-20-15-23(34)19-24(35)16-20)39-32(42)29-10-6-14-40(29)33(43)21-7-3-2-4-8-21;2*1-31(2,3)43-30(42)38-16-21(39)15-26(38)29(41)37-25(12-17-10-19(32)14-20(33)11-17)27-22(6-5-9-36-27)18-7-8-24(34)23(13-18)28(40)35-4;1-31(2,3)43-30(41)38-10-11-42-17-26(38)29(40)37-25(14-18-12-20(32)16-21(33)13-18)27-22(6-5-9-36-27)19-7-8-24(34)23(15-19)28(39)35-4;1-3-40-29(39)36-11-5-7-25(36)28(38)35-24(14-17-12-19(30)16-20(31)13-17)26-21(6-4-10-34-26)18-8-9-23(32)22(15-18)27(37)33-2;1-30-25(35)19-12-15(4-5-20(19)29)18-3-2-8-31-24(18)22(11-14-9-16(27)13-17(28)10-14)33-26(36)21-6-7-23(34)32-21/h2-5,7-9,11-13,15-16,18-19,28-29H,6,10,14,17H2,1H3,(H,37,41)(H,39,42);5-11,13-14,21,25-26,39H,12,15-16H2,1-4H3,(H,35,40)(H,37,41);5-11,13-14,25-26H,12,15-16H2,1-4H3,(H,35,40)(H,37,41);5-9,12-13,15-16,25-26H,10-11,14,17H2,1-4H3,(H,35,39)(H,37,40);4,6,8-10,12-13,15-16,24-25H,3,5,7,11,14H2,1-2H3,(H,33,37)(H,35,38);2-5,8-10,12-13,21-22H,6-7,11H2,1H3,(H,30,35)(H,32,34)(H,33,36)/t28-,29?;21-,25+,26+;25-,26-;25-,26+;24-,25?;21-,22+/m010001/s1
InChIKeyUWFUYAYRSCPCGS-XJSRYTBNSA-N
MW3431.52 g/mol
LogP26.34
Rot. Bonds44

About 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate

1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 161211054) has the molecular formula C181H178F18N24O25 and a molecular weight of 3431.52 g/mol. Its IUPAC name is 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID161211054
Molecular FormulaC181H178F18N24O25
Molecular Weight3431.52 g/mol
Exact Mass3429.31
IUPAC Name1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(=O)c2ccccc2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC(=O)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CCC(=O)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C33H29F3N4O3.C31H33F3N4O5.C31H31F3N4O5.C31H33F3N4O5.C29H29F3N4O4.C26H23F3N4O3/c1-37-31(41)26-18-22(11-12-27(26)36)25-9-5-13-38-30(25)28(17-20-15-23(34)19-24(35)16-20)39-32(42)29-10-6-14-40(29)33(43)21-7-3-2-4-8-21;2*1-31(2,3)43-30(42)38-16-21(39)15-26(38)29(41)37-25(12-17-10-19(32)14-20(33)11-17)27-22(6-5-9-36-27)18-7-8-24(34)23(13-18)28(40)35-4;1-31(2,3)43-30(41)38-10-11-42-17-26(38)29(40)37-25(14-18-12-20(32)16-21(33)13-18)27-22(6-5-9-36-27)19-7-8-24(34)23(15-19)28(39)35-4;1-3-40-29(39)36-11-5-7-25(36)28(38)35-24(14-17-12-19(30)16-20(31)13-17)26-21(6-4-10-34-26)18-8-9-23(32)22(15-18)27(37)33-2;1-30-25(35)19-12-15(4-5-20(19)29)18-3-2-8-31-24(18)22(11-14-9-16(27)13-17(28)10-14)33-26(36)21-6-7-23(34)32-21/h2-5,7-9,11-13,15-16,18-19,28-29H,6,10,14,17H2,1H3,(H,37,41)(H,39,42);5-11,13-14,21,25-26,39H,12,15-16H2,1-4H3,(H,35,40)(H,37,41);5-11,13-14,25-26H,12,15-16H2,1-4H3,(H,35,40)(H,37,41);5-9,12-13,15-16,25-26H,10-11,14,17H2,1-4H3,(H,35,39)(H,37,40);4,6,8-10,12-13,15-16,24-25H,3,5,7,11,14H2,1-2H3,(H,33,37)(H,35,38);2-5,8-10,12-13,21-22H,6-7,11H2,1H3,(H,30,35)(H,32,34)(H,33,36)/t28-,29?;21-,25+,26+;25-,26-;25-,26+;24-,25?;21-,22+/m010001/s1
InChIKeyUWFUYAYRSCPCGS-XJSRYTBNSA-N
XLogP26.34
TPSA640.64 Ų
H-Bond Donors14
H-Bond Acceptors31
Rotatable Bonds44
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003431.52
LogP ≤ 526.34
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 161211054) is 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(=O)c2ccccc2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC(=O)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CCC(=O)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UWFUYAYRSCPCGS-XJSRYTBNSA-N. The full InChI is InChI=1S/C33H29F3N4O3.C31H33F3N4O5.C31H31F3N4O5.C31H33F3N4O5.C29H29F3N4O4.C26H23F3N4O3/c1-37-31(41)26-18-22(11-12-27(26)36)25-9-5-13-38-30(25)28(17-20-15-23(34)19-24(35)16-20)39-32(42)29-10-6-14-40(29)33(43)21-7-3-2-4-8-21;2*1-31(2,3)43-30(42)38-16-21(39)15-26(38)29(41)37-25(12-17-10-19(32)14-20(33)11-17)27-22(6-5-9-36-27)18-7-8-24(34)23(13-18)28(40)35-4;1-31(2,3)43-30(41)38-10-11-42-17-26(38)29(40)37-25(14-18-12-20(32)16-21(33)13-18)27-22(6-5-9-36-27)19-7-8-24(34)23(15-19)28(39)35-4;1-3-40-29(39)36-11-5-7-25(36)28(38)35-24(14-17-12-19(30)16-20(31)13-17)26-21(6-4-10-34-26)18-8-9-23(32)22(15-18)27(37)33-2;1-30-25(35)19-12-15(4-5-20(19)29)18-3-2-8-31-24(18)22(11-14-9-16(27)13-17(28)10-14)33-26(36)21-6-7-23(34)32-21/h2-5,7-9,11-13,15-16,18-19,28-29H,6,10,14,17H2,1H3,(H,37,41)(H,39,42);5-11,13-14,21,25-26,39H,12,15-16H2,1-4H3,(H,35,40)(H,37,41);5-11,13-14,25-26H,12,15-16H2,1-4H3,(H,35,40)(H,37,41);5-9,12-13,15-16,25-26H,10-11,14,17H2,1-4H3,(H,35,39)(H,37,40);4,6,8-10,12-13,15-16,24-25H,3,5,7,11,14H2,1-2H3,(H,33,37)(H,35,38);2-5,8-10,12-13,21-22H,6-7,11H2,1H3,(H,30,35)(H,32,34)(H,33,36)/t28-,29?;21-,25+,26+;25-,26-;25-,26+;24-,25?;21-,22+/m010001/s1.
What are the key properties of 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 3431.52 g/mol, XLogP of 26.34, 44 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S,4R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161211054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).