(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

C93H77F14N11O3 — CID 160980472

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (PubChem CID 160980472) has the molecular formula C93H77F14N11O3 and a molecular weight of 1662.68 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
• PubChem CID: 160980472
• Molecular Formula: C93H77F14N11O3
• Molecular Weight: 1662.68 g/mol
• Exact Mass: 1661.60
• IUPAC Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CC2CC32F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ncc3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccc1F
• InChI: InChI=1S/C32H25F7N4O.C31H29F3N4O.C30H23F4N3O/c1-16(40)25-11-18(4-5-26(25)35)24-3-2-6-41-29(24)19(7-17-8-21(33)13-22(34)9-17)10-23(44)15-43-27-12-20-14-31(20,36)28(27)30(42-43)32(37,38)39;1-19(35)28-15-21(8-9-29(28)34)27-6-4-10-36-31(27)23(11-20-12-24(32)16-25(33)13-20)14-26(39)18-38-30-7-3-2-5-22(30)17-37-38;1-17-9-19(4-6-26(17)34)24-3-2-8-35-30(24)28(12-18-10-22(32)14-23(33)11-18)37-29(38)13-20-16-36-27-7-5-21(31)15-25(20)27/h2-6,8-9,11,13,19-20H,1,7,10,12,14-15,40H2;4,6,8-10,12-13,15-17,23H,1-3,5,7,11,14,18,35H2;2-11,14-16,28,36H,12-13H2,1H3,(H,37,38)/t19-,20?,31?;23-;28-/m110/s1
• InChIKey: SZLGCXKCEBNAHY-ZZLGEYMCSA-N
• XLogP: 19.93
• TPSA: 205.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.68
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (CID 160980472) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CC2CC32F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ncc3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.Cc1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccc1F.

What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

The InChIKey is SZLGCXKCEBNAHY-ZZLGEYMCSA-N. The full InChI is InChI=1S/C32H25F7N4O.C31H29F3N4O.C30H23F4N3O/c1-16(40)25-11-18(4-5-26(25)35)24-3-2-6-41-29(24)19(7-17-8-21(33)13-22(34)9-17)10-23(44)15-43-27-12-20-14-31(20,36)28(27)30(42-43)32(37,38)39;1-19(35)28-15-21(8-9-29(28)34)27-6-4-10-36-31(27)23(11-20-12-24(32)16-25(33)13-20)14-26(39)18-38-30-7-3-2-5-22(30)17-37-38;1-17-9-19(4-6-26(17)34)24-3-2-8-35-30(24)28(12-18-10-22(32)14-23(33)11-18)37-29(38)13-20-16-36-27-7-5-21(31)15-25(20)27/h2-6,8-9,11,13,19-20H,1,7,10,12,14-15,40H2;4,6,8-10,12-13,15-17,23H,1-3,5,7,11,14,18,35H2;2-11,14-16,28,36H,12-13H2,1H3,(H,37,38)/t19-,20?,31?;23-;28-/m110/s1.

What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide has a molecular weight of 1662.68 g/mol, XLogP of 19.93, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is sourced from PubChem (CID 160980472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).