(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C158H136F22N20O11 — CID 157295125

IUPAC(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(F)(F)F)nc2C2CC2)Cc2cc(F)cc(F)c2)ccc1F.CCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=O)NC)c2)c2c1C1CCC2C1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cnc(F)c(C)c2)c1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3cc(F)ccc23)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C34H32F3N5O4.C32H27F5N4O2.C31H25F6N3O2.C31H24F3N3O2.C30H28F5N5O/c1-3-46-34(45)31-29-20-6-7-21(14-20)32(29)42(41-31)17-28(43)40-27(13-18-11-22(35)16-23(36)12-18)30-24(5-4-10-39-30)19-8-9-26(37)25(15-19)33(44)38-2;33-21-9-17(10-22(34)14-21)6-19(28-24(2-1-5-39-28)18-3-4-27(35)25(13-18)32(38)43)12-23(42)15-41-30-20-7-16(8-20)11-26(30)29(40-41)31(36)37;1-17(41)26-13-20(6-7-27(26)34)25-3-2-8-38-29(25)21(9-18-10-22(32)14-23(33)11-18)12-24(42)15-40-16-28(31(35,36)37)39-30(40)19-4-5-19;32-23-6-7-27-22(17-37-29(27)16-23)14-26(38)13-21(9-18-10-24(33)15-25(34)11-18)30-28(5-2-8-36-30)19-3-1-4-20(12-19)31(35)39;1-17-10-19(13-21(31)11-17)14-24(27-22(7-5-9-36-27)20-12-18(2)29(32)37-15-20)38-26(41)16-40-25-8-4-3-6-23(25)28(39-40)30(33,34)35/h4-5,8-12,15-16,20-21,27H,3,6-7,13-14,17H2,1-2H3,(H,38,44)(H,40,43);1-5,9-10,13-14,16,19-20,31H,6-8,11-12,15H2,(H2,38,43);2-3,6-8,10-11,13-14,16,19,21H,4-5,9,12,15H2,1H3;1-8,10-12,15-17,21,37H,9,13-14H2,(H2,35,39);5,7,9-13,15,24H,3-4,6,8,14,16H2,1-2H3,(H,38,41)/t20?,21?,27-;16?,19-,20?;2*21-;24-/m01110/s1
InChIKeyBBGKCUBMRGDQSD-DEAZNJMTSA-N
MW2908.91 g/mol
LogP31.75
Rot. Bonds46

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 157295125) has the molecular formula C158H136F22N20O11 and a molecular weight of 2908.91 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound Name(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID157295125
Molecular FormulaC158H136F22N20O11
Molecular Weight2908.91 g/mol
Exact Mass2907.03
IUPAC Name(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(F)(F)F)nc2C2CC2)Cc2cc(F)cc(F)c2)ccc1F.CCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=O)NC)c2)c2c1C1CCC2C1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cnc(F)c(C)c2)c1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3cc(F)ccc23)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C34H32F3N5O4.C32H27F5N4O2.C31H25F6N3O2.C31H24F3N3O2.C30H28F5N5O/c1-3-46-34(45)31-29-20-6-7-21(14-20)32(29)42(41-31)17-28(43)40-27(13-18-11-22(35)16-23(36)12-18)30-24(5-4-10-39-30)19-8-9-26(37)25(15-19)33(44)38-2;33-21-9-17(10-22(34)14-21)6-19(28-24(2-1-5-39-28)18-3-4-27(35)25(13-18)32(38)43)12-23(42)15-41-30-20-7-16(8-20)11-26(30)29(40-41)31(36)37;1-17(41)26-13-20(6-7-27(26)34)25-3-2-8-38-29(25)21(9-18-10-22(32)14-23(33)11-18)12-24(42)15-40-16-28(31(35,36)37)39-30(40)19-4-5-19;32-23-6-7-27-22(17-37-29(27)16-23)14-26(38)13-21(9-18-10-24(33)15-25(34)11-18)30-28(5-2-8-36-30)19-3-1-4-20(12-19)31(35)39;1-17-10-19(13-21(31)11-17)14-24(27-22(7-5-9-36-27)20-12-18(2)29(32)37-15-20)38-26(41)16-40-25-8-4-3-6-23(25)28(39-40)30(33,34)35/h4-5,8-12,15-16,20-21,27H,3,6-7,13-14,17H2,1-2H3,(H,38,44)(H,40,43);1-5,9-10,13-14,16,19-20,31H,6-8,11-12,15H2,(H2,38,43);2-3,6-8,10-11,13-14,16,19,21H,4-5,9,12,15H2,1H3;1-8,10-12,15-17,21,37H,9,13-14H2,(H2,35,39);5,7,9-13,15,24H,3-4,6,8,14,16H2,1-2H3,(H,38,41)/t20?,21?,27-;16?,19-,20?;2*21-;24-/m01110/s1
InChIKeyBBGKCUBMRGDQSD-DEAZNJMTSA-N
XLogP31.75
TPSA432.47 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds46
Heavy Atoms211
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002908.91
LogP ≤ 531.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 157295125) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C(F)(F)F)nc2C2CC2)Cc2cc(F)cc(F)c2)ccc1F.CCOC(=O)c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(=O)NC)c2)c2c1C1CCC2C1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cnc(F)c(C)c2)c1.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)Cc2cc(F)cc(F)c2)ccc1F.NC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3cc(F)ccc23)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is BBGKCUBMRGDQSD-DEAZNJMTSA-N. The full InChI is InChI=1S/C34H32F3N5O4.C32H27F5N4O2.C31H25F6N3O2.C31H24F3N3O2.C30H28F5N5O/c1-3-46-34(45)31-29-20-6-7-21(14-20)32(29)42(41-31)17-28(43)40-27(13-18-11-22(35)16-23(36)12-18)30-24(5-4-10-39-30)19-8-9-26(37)25(15-19)33(44)38-2;33-21-9-17(10-22(34)14-21)6-19(28-24(2-1-5-39-28)18-3-4-27(35)25(13-18)32(38)43)12-23(42)15-41-30-20-7-16(8-20)11-26(30)29(40-41)31(36)37;1-17(41)26-13-20(6-7-27(26)34)25-3-2-8-38-29(25)21(9-18-10-22(32)14-23(33)11-18)12-24(42)15-40-16-28(31(35,36)37)39-30(40)19-4-5-19;32-23-6-7-27-22(17-37-29(27)16-23)14-26(38)13-21(9-18-10-24(33)15-25(34)11-18)30-28(5-2-8-36-30)19-3-1-4-20(12-19)31(35)39;1-17-10-19(13-21(31)11-17)14-24(27-22(7-5-9-36-27)20-12-18(2)29(32)37-15-20)38-26(41)16-40-25-8-4-3-6-23(25)28(39-40)30(33,34)35/h4-5,8-12,15-16,20-21,27H,3,6-7,13-14,17H2,1-2H3,(H,38,44)(H,40,43);1-5,9-10,13-14,16,19-20,31H,6-8,11-12,15H2,(H2,38,43);2-3,6-8,10-11,13-14,16,19,21H,4-5,9,12,15H2,1H3;1-8,10-12,15-17,21,37H,9,13-14H2,(H2,35,39);5,7,9-13,15,24H,3-4,6,8,14,16H2,1-2H3,(H,38,41)/t20?,21?,27-;16?,19-,20?;2*21-;24-/m01110/s1.
What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 2908.91 g/mol, XLogP of 31.75, 46 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[2-cyclopropyl-4-(trifluoromethyl)imidazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]benzamide;ethyl 3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-fluoro-5-methyl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 157295125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).