(4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

C98H93F8N13O7 — CID 161358633

About (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

(4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 161358633) has the molecular formula C98H93F8N13O7 and a molecular weight of 1716.89 g/mol. Its IUPAC name is (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 161358633
• Molecular Formula: C98H93F8N13O7
• Molecular Weight: 1716.89 g/mol
• Exact Mass: 1715.72
• IUPAC Name: (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: COc1ccc2[nH]cc(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccccc3)c2c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)NCCN(C)C)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C=O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1
• InChI: InChI=1S/C35H38F4N6O2.C32H29F2N5O3.C31H26F2N2O2/c1-22-16-23(18-26(36)17-22)19-29(42-31(46)21-45-30-12-5-4-10-28(30)33(43-45)35(37,38)39)32-27(11-7-13-40-32)24-8-6-9-25(20-24)34(47)41-14-15-44(2)3;1-17-9-18(11-22(33)10-17)12-26(30-23(3-2-8-36-30)19-6-7-25(34)24(14-19)32(35)42)37-28(41)15-39-31-21-5-4-20(13-21)29(31)27(16-40)38-39;1-37-27-9-10-30-29(18-27)23(19-35-30)16-26(36)15-22(12-20-13-24(32)17-25(33)14-20)31-28(8-5-11-34-31)21-6-3-2-4-7-21/h6-9,11,13,16-18,20,29H,4-5,10,12,14-15,19,21H2,1-3H3,(H,41,47)(H,42,46);2-3,6-11,14,16,20-21,26H,4-5,12-13,15H2,1H3,(H2,35,42)(H,37,41);2-11,13-14,17-19,22,35H,12,15-16H2,1H3/t29-;20?,21?,26-;22-/m001/s1
• InChIKey: VOWLKBKILPBEDO-XDNKCNOASA-N
• XLogP: 17.63
• TPSA: 267.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.89
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The IUPAC name of (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 161358633) is (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

What is the SMILES notation for (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The canonical SMILES for (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is COc1ccc2[nH]cc(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccccc3)c2c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)NCCN(C)C)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C=O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1.

What is the InChIKey of (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The InChIKey is VOWLKBKILPBEDO-XDNKCNOASA-N. The full InChI is InChI=1S/C35H38F4N6O2.C32H29F2N5O3.C31H26F2N2O2/c1-22-16-23(18-26(36)17-22)19-29(42-31(46)21-45-30-12-5-4-10-28(30)33(43-45)35(37,38)39)32-27(11-7-13-40-32)24-8-6-9-25(20-24)34(47)41-14-15-44(2)3;1-17-9-18(11-22(33)10-17)12-26(30-23(3-2-8-36-30)19-6-7-25(34)24(14-19)32(35)42)37-28(41)15-39-31-21-5-4-20(13-21)29(31)27(16-40)38-39;1-37-27-9-10-30-29(18-27)23(19-35-30)16-26(36)15-22(12-20-13-24(32)17-25(33)14-20)31-28(8-5-11-34-31)21-6-3-2-4-7-21/h6-9,11,13,16-18,20,29H,4-5,10,12,14-15,19,21H2,1-3H3,(H,41,47)(H,42,46);2-3,6-11,14,16,20-21,26H,4-5,12-13,15H2,1H3,(H2,35,42)(H,37,41);2-11,13-14,17-19,22,35H,12,15-16H2,1H3/t29-;20?,21?,26-;22-/m001/s1.

What are the key properties of (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?

(4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 1716.89 g/mol, XLogP of 17.63, 29 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide;2-fluoro-5-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 161358633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).