3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C96H82F10N10O8S — CID 159942861

About 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 159942861) has the molecular formula C96H82F10N10O8S and a molecular weight of 1725.82 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• PubChem CID: 159942861
• Molecular Formula: C96H82F10N10O8S
• Molecular Weight: 1725.82 g/mol
• Exact Mass: 1724.59
• IUPAC Name: 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• SMILES: CS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(=O)O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)C=CC2)Cn1nc(C(F)(F)F)c2c1CCCC2
• InChI: InChI=1S/C33H28F5N3O.C32H29F2N5O4.C31H25F3N2O3S/c34-25-14-20(15-26(35)18-25)13-24(31-28(8-4-12-39-31)23-11-10-21-5-3-6-22(21)16-23)17-27(42)19-41-30-9-2-1-7-29(30)32(40-41)33(36,37)38;1-16-9-17(11-21(33)10-16)12-25(28-22(3-2-8-36-28)18-6-7-24(34)23(14-18)31(35)41)37-26(40)15-39-30-20-5-4-19(13-20)27(30)29(38-39)32(42)43;1-40(38,39)27-5-2-4-20(15-27)28-6-3-9-35-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(37)14-22-18-36-30-8-7-23(32)17-29(22)30/h3-4,6,8,10-12,14-16,18,24H,1-2,5,7,9,13,17,19H2;2-3,6-11,14,19-20,25H,4-5,12-13,15H2,1H3,(H2,35,41)(H,37,40)(H,42,43);2-9,11-12,15-18,21,36H,10,13-14H2,1H3/t24-;19?,20?,25-;21-/m101/s1
• InChIKey: OBCLOVPZFYMCFT-FHXMTXHQSA-N
• XLogP: 19.05
• TPSA: 267.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1725.82
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The IUPAC name of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 159942861) is 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

What is the SMILES notation for 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The canonical SMILES for 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is CS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(=O)O)c3c2C2CCC3C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)C=CC2)Cn1nc(C(F)(F)F)c2c1CCCC2.

What is the InChIKey of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The InChIKey is OBCLOVPZFYMCFT-FHXMTXHQSA-N. The full InChI is InChI=1S/C33H28F5N3O.C32H29F2N5O4.C31H25F3N2O3S/c34-25-14-20(15-26(35)18-25)13-24(31-28(8-4-12-39-31)23-11-10-21-5-3-6-22(21)16-23)17-27(42)19-41-30-9-2-1-7-29(30)32(40-41)33(36,37)38;1-16-9-17(11-21(33)10-16)12-25(28-22(3-2-8-36-28)18-6-7-24(34)23(14-18)31(35)41)37-26(40)15-39-30-20-5-4-19(13-20)27(30)29(38-39)32(42)43;1-40(38,39)27-5-2-4-20(15-27)28-6-3-9-35-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(37)14-22-18-36-30-8-7-23(32)17-29(22)30/h3-4,6,8,10-12,14-16,18,24H,1-2,5,7,9,13,17,19H2;2-3,6-11,14,19-20,25H,4-5,12-13,15H2,1H3,(H2,35,41)(H,37,40)(H,42,43);2-9,11-12,15-18,21,36H,10,13-14H2,1H3/t24-;19?,20?,25-;21-/m101/s1.

What are the key properties of 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 1725.82 g/mol, XLogP of 19.05, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3-fluoro-5-methylphenyl)ethyl]amino]-2-oxoethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(3-methylsulfonylphenyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(1H-inden-5-yl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 159942861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).