N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide

C155H149F18N21O13 — CID 160607037

IUPACN-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide
SMILESC=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c3c(c(=O)n2CC)CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2CCCC2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2Cc2ccccc2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC(=O)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C33H30F6N4O2.C33H31F3N4O2.C32H32F3N5O2.C31H33F3N4O4.C26H23F3N4O3/c1-40-32(45)27-15-21(8-9-28(27)36)26-7-4-10-41-31(26)22(11-19-12-23(34)16-24(35)13-19)14-25(44)18-43-29(20-5-2-3-6-20)17-30(42-43)33(37,38)39;1-37-32(41)27-18-23(11-12-28(27)36)26-9-5-13-38-31(26)29(17-22-15-24(34)19-25(35)16-22)39-33(42)30-10-6-14-40(30)20-21-7-3-2-4-8-21;1-3-39-32(42)25-7-4-5-9-29(25)40(39)18-30(41)38-28(15-20-13-22(33)17-23(34)14-20)31-24(8-6-12-37-31)21-10-11-27(35)26(16-21)19(2)36;1-31(2,3)42-30(41)38-12-6-8-26(38)29(40)37-25(15-18-13-20(32)17-21(33)14-18)27-22(7-5-11-36-27)19-9-10-24(34)23(16-19)28(39)35-4;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/h4,7-10,12-13,15-17,20,22H,2-3,5-6,11,14,18H2,1H3,(H,40,45);2-5,7-9,11-13,15-16,18-19,29-30H,6,10,14,17,20H2,1H3,(H,37,41)(H,39,42);6,8,10-14,16-17,28H,2-5,7,9,15,18,36H2,1H3,(H,38,41);5,7,9-11,13-14,16-17,25-26H,6,8,12,15H2,1-4H3,(H,35,39)(H,37,40);2-8,10-11,22-23,32H,9,12-13H2,1H3,(H,30,35)(H,33,36)/t22-;29-,30?;28-;25-,26-;22-,23-/m10000/s1
InChIKeyREZWOSKGDUSGES-ONBYOLPDSA-N
MW2855.99 g/mol
LogP26.21
Rot. Bonds42

About N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide (PubChem CID 160607037) has the molecular formula C155H149F18N21O13 and a molecular weight of 2855.99 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide
PubChem CID160607037
Molecular FormulaC155H149F18N21O13
Molecular Weight2855.99 g/mol
Exact Mass2854.14
IUPAC NameN-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide
SMILESC=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c3c(c(=O)n2CC)CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2CCCC2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2Cc2ccccc2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC(=O)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C33H30F6N4O2.C33H31F3N4O2.C32H32F3N5O2.C31H33F3N4O4.C26H23F3N4O3/c1-40-32(45)27-15-21(8-9-28(27)36)26-7-4-10-41-31(26)22(11-19-12-23(34)16-24(35)13-19)14-25(44)18-43-29(20-5-2-3-6-20)17-30(42-43)33(37,38)39;1-37-32(41)27-18-23(11-12-28(27)36)26-9-5-13-38-31(26)29(17-22-15-24(34)19-25(35)16-22)39-33(42)30-10-6-14-40(30)20-21-7-3-2-4-8-21;1-3-39-32(42)25-7-4-5-9-29(25)40(39)18-30(41)38-28(15-20-13-22(33)17-23(34)14-20)31-24(8-6-12-37-31)21-10-11-27(35)26(16-21)19(2)36;1-31(2,3)42-30(41)38-12-6-8-26(38)29(40)37-25(15-18-13-20(32)17-21(33)14-18)27-22(7-5-11-36-27)19-9-10-24(34)23(16-19)28(39)35-4;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/h4,7-10,12-13,15-17,20,22H,2-3,5-6,11,14,18H2,1H3,(H,40,45);2-5,7-9,11-13,15-16,18-19,29-30H,6,10,14,17,20H2,1H3,(H,37,41)(H,39,42);6,8,10-14,16-17,28H,2-5,7,9,15,18,36H2,1H3,(H,38,41);5,7,9-11,13-14,16-17,25-26H,6,8,12,15H2,1-4H3,(H,35,39)(H,37,40);2-8,10-11,22-23,32H,9,12-13H2,1H3,(H,30,35)(H,33,36)/t22-;29-,30?;28-;25-,26-;22-,23-/m10000/s1
InChIKeyREZWOSKGDUSGES-ONBYOLPDSA-N
XLogP26.21
TPSA446.97 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002855.99
LogP ≤ 526.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide (CID 160607037) is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide is C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c3c(c(=O)n2CC)CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2CCCC2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2Cc2ccccc2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC(=O)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide?
The InChIKey is REZWOSKGDUSGES-ONBYOLPDSA-N. The full InChI is InChI=1S/C33H30F6N4O2.C33H31F3N4O2.C32H32F3N5O2.C31H33F3N4O4.C26H23F3N4O3/c1-40-32(45)27-15-21(8-9-28(27)36)26-7-4-10-41-31(26)22(11-19-12-23(34)16-24(35)13-19)14-25(44)18-43-29(20-5-2-3-6-20)17-30(42-43)33(37,38)39;1-37-32(41)27-18-23(11-12-28(27)36)26-9-5-13-38-31(26)29(17-22-15-24(34)19-25(35)16-22)39-33(42)30-10-6-14-40(30)20-21-7-3-2-4-8-21;1-3-39-32(42)25-7-4-5-9-29(25)40(39)18-30(41)38-28(15-20-13-22(33)17-23(34)14-20)31-24(8-6-12-37-31)21-10-11-27(35)26(16-21)19(2)36;1-31(2,3)42-30(41)38-12-6-8-26(38)29(40)37-25(15-18-13-20(32)17-21(33)14-18)27-22(7-5-11-36-27)19-9-10-24(34)23(16-19)28(39)35-4;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/h4,7-10,12-13,15-17,20,22H,2-3,5-6,11,14,18H2,1H3,(H,40,45);2-5,7-9,11-13,15-16,18-19,29-30H,6,10,14,17,20H2,1H3,(H,37,41)(H,39,42);6,8,10-14,16-17,28H,2-5,7,9,15,18,36H2,1H3,(H,38,41);5,7,9-11,13-14,16-17,25-26H,6,8,12,15H2,1-4H3,(H,35,39)(H,37,40);2-8,10-11,22-23,32H,9,12-13H2,1H3,(H,30,35)(H,33,36)/t22-;29-,30?;28-;25-,26-;22-,23-/m10000/s1.
What are the key properties of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide?
N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide has a molecular weight of 2855.99 g/mol, XLogP of 26.21, 42 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetamide;1-benzyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate;5-[2-[(2R)-5-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 160607037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).