(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide

C174H162F18N24O14 — CID 160984644

IUPAC(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCCN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC[C@H](c3ccccc3)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](O)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CC[C@@H](c3ccccc3)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2)ccc1F
InChIInChI=1S/3C32H29F3N4O2.2C26H25F3N4O3.C26H25F3N4O2/c2*1-36-31(40)25-17-21(9-10-26(25)35)24-8-5-13-37-30(24)29(16-19-14-22(33)18-23(34)15-19)39-32(41)28-12-11-27(38-28)20-6-3-2-4-7-20;1-36-31(40)26-15-21(9-10-27(26)35)25-8-5-11-37-30(25)28(14-19-12-23(33)17-24(34)13-19)39-32(41)29-16-22(18-38-29)20-6-3-2-4-7-20;1-30-25(35)20-10-15(4-5-21(20)29)19-3-2-6-31-24(19)22(9-14-7-16(27)11-17(28)8-14)33-26(36)23-12-18(34)13-32-23;1-30-25(34)20-12-16(4-5-21(20)29)19-3-2-6-32-24(19)22(11-15-9-17(27)13-18(28)10-15)33-26(35)23-14-36-8-7-31-23;1-30-25(34)20-13-16(6-7-21(20)29)19-4-2-9-32-24(19)23(33-26(35)22-5-3-8-31-22)12-15-10-17(27)14-18(28)11-15/h2*2-10,13-15,17-18,27-29,38H,11-12,16H2,1H3,(H,36,40)(H,39,41);2-13,15,17,22,28-29,38H,14,16,18H2,1H3,(H,36,40)(H,39,41);2-8,10-11,18,22-23,32,34H,9,12-13H2,1H3,(H,30,35)(H,33,36);2-6,9-10,12-13,22-23,31H,7-8,11,14H2,1H3,(H,30,34)(H,33,35);2,4,6-7,9-11,13-14,22-23,31H,3,5,8,12H2,1H3,(H,30,34)(H,33,35)/t27-,28+,29+;27-,28+,29-;22-,28-,29-;18-,22+,23+;22-,23+;22-,23-/m100100/s1
InChIKeySZYSXKXZOBXCGQ-LPNYEDPESA-N
MW3155.33 g/mol
LogP25.15
Rot. Bonds45

About (2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 160984644) has the molecular formula C174H162F18N24O14 and a molecular weight of 3155.33 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID160984644
Molecular FormulaC174H162F18N24O14
Molecular Weight3155.33 g/mol
Exact Mass3153.24
IUPAC Name(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCCN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC[C@H](c3ccccc3)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](O)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CC[C@@H](c3ccccc3)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2)ccc1F
InChIInChI=1S/3C32H29F3N4O2.2C26H25F3N4O3.C26H25F3N4O2/c2*1-36-31(40)25-17-21(9-10-26(25)35)24-8-5-13-37-30(24)29(16-19-14-22(33)18-23(34)15-19)39-32(41)28-12-11-27(38-28)20-6-3-2-4-7-20;1-36-31(40)26-15-21(9-10-27(26)35)25-8-5-11-37-30(25)28(14-19-12-23(33)17-24(34)13-19)39-32(41)29-16-22(18-38-29)20-6-3-2-4-7-20;1-30-25(35)20-10-15(4-5-21(20)29)19-3-2-6-31-24(19)22(9-14-7-16(27)11-17(28)8-14)33-26(36)23-12-18(34)13-32-23;1-30-25(34)20-12-16(4-5-21(20)29)19-3-2-6-32-24(19)22(11-15-9-17(27)13-18(28)10-15)33-26(35)23-14-36-8-7-31-23;1-30-25(34)20-13-16(6-7-21(20)29)19-4-2-9-32-24(19)23(33-26(35)22-5-3-8-31-22)12-15-10-17(27)14-18(28)11-15/h2*2-10,13-15,17-18,27-29,38H,11-12,16H2,1H3,(H,36,40)(H,39,41);2-13,15,17,22,28-29,38H,14,16,18H2,1H3,(H,36,40)(H,39,41);2-8,10-11,18,22-23,32,34H,9,12-13H2,1H3,(H,30,35)(H,33,36);2-6,9-10,12-13,22-23,31H,7-8,11,14H2,1H3,(H,30,34)(H,33,35);2,4,6-7,9-11,13-14,22-23,31H,3,5,8,12H2,1H3,(H,30,34)(H,33,35)/t27-,28+,29+;27-,28+,29-;22-,28-,29-;18-,22+,23+;22-,23+;22-,23-/m100100/s1
InChIKeySZYSXKXZOBXCGQ-LPNYEDPESA-N
XLogP25.15
TPSA528.18 Ų
H-Bond Donors19
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003155.33
LogP ≤ 525.15
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1026

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide (CID 160984644) is (2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCCN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC[C@H](c3ccccc3)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](O)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CC[C@@H](c3ccccc3)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2COCCN2)ccc1F.
What is the InChIKey of (2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is SZYSXKXZOBXCGQ-LPNYEDPESA-N. The full InChI is InChI=1S/3C32H29F3N4O2.2C26H25F3N4O3.C26H25F3N4O2/c2*1-36-31(40)25-17-21(9-10-26(25)35)24-8-5-13-37-30(24)29(16-19-14-22(33)18-23(34)15-19)39-32(41)28-12-11-27(38-28)20-6-3-2-4-7-20;1-36-31(40)26-15-21(9-10-27(26)35)25-8-5-11-37-30(25)28(14-19-12-23(33)17-24(34)13-19)39-32(41)29-16-22(18-38-29)20-6-3-2-4-7-20;1-30-25(35)20-10-15(4-5-21(20)29)19-3-2-6-31-24(19)22(9-14-7-16(27)11-17(28)8-14)33-26(36)23-12-18(34)13-32-23;1-30-25(34)20-12-16(4-5-21(20)29)19-3-2-6-32-24(19)22(11-15-9-17(27)13-18(28)10-15)33-26(35)23-14-36-8-7-31-23;1-30-25(34)20-13-16(6-7-21(20)29)19-4-2-9-32-24(19)23(33-26(35)22-5-3-8-31-22)12-15-10-17(27)14-18(28)11-15/h2*2-10,13-15,17-18,27-29,38H,11-12,16H2,1H3,(H,36,40)(H,39,41);2-13,15,17,22,28-29,38H,14,16,18H2,1H3,(H,36,40)(H,39,41);2-8,10-11,18,22-23,32,34H,9,12-13H2,1H3,(H,30,35)(H,33,36);2-6,9-10,12-13,22-23,31H,7-8,11,14H2,1H3,(H,30,34)(H,33,35);2,4,6-7,9-11,13-14,22-23,31H,3,5,8,12H2,1H3,(H,30,34)(H,33,35)/t27-,28+,29+;27-,28+,29-;22-,28-,29-;18-,22+,23+;22-,23+;22-,23-/m100100/s1.
What are the key properties of (2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 3155.33 g/mol, XLogP of 25.15, 45 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(3R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]morpholine-3-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 160984644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).