(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane

C108H85F23N16O8 — CID 158503841

About (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane

(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane (PubChem CID 158503841) has the molecular formula C108H85F23N16O8 and a molecular weight of 2171.93 g/mol. Its IUPAC name is (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane.

Molecular Properties

• Compound Name: (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane
• PubChem CID: 158503841
• Molecular Formula: C108H85F23N16O8
• Molecular Weight: 2171.93 g/mol
• Exact Mass: 2170.64
• IUPAC Name: (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane
• SMILES: C.CC(C)(O)C#Cc1ccc(-c2ccc(F)c(C(N)=O)c2)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(-c2cccc3c(=O)[nH]c(=O)[nH]c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1nc(-c2cn[nH]n2)ccc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
• InChI: InChI=1S/C37H28F7N5O4.C36H28F8N4O3.C34H25F8N7O.CH4/c1-35(2,53)9-8-21-6-7-24(23-4-3-5-25-30(23)46-34(52)47-33(25)51)29(45-21)18(10-17-11-19(38)14-20(39)12-17)13-22(50)16-49-32-28(31(48-49)37(42,43)44)26-15-27(26)36(32,40)41;1-34(2,51)8-7-22-4-5-24(18-3-6-28(39)26(13-18)33(45)50)30(46-22)19(9-17-10-20(37)14-21(38)11-17)12-23(49)16-48-32-29(31(47-48)36(42,43)44)25-15-27(25)35(32,40)41;35-21-9-17(10-22(36)13-21)8-19(12-23(50)16-49-31-28(30(47-49)32(37)38)33(39,40)6-7-34(31,41)42)29-24(4-5-26(45-29)27-15-44-48-46-27)20-11-18-2-1-3-25(18)43-14-20;/h3-7,11-12,14,18,26-27,53H,10,13,15-16H2,1-2H3,(H2,46,47,51,52);3-6,10-11,13-14,19,25,27,51H,9,12,15-16H2,1-2H3,(H2,45,50);1-2,4-5,9-11,13-15,19,32H,3,6-8,12,16H2,(H,44,46,48);1H4/t18-,26+,27-;19-,25+,27-;19-;/m111./s1
• InChIKey: HKFPPTDZGKKKJP-NCZNCMGFSA-N
• XLogP: 21.40
• TPSA: 347.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2171.93
LogP ≤ 5	21.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane?

The IUPAC name of (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane (CID 158503841) is (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane.

What is the SMILES notation for (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane?

The canonical SMILES for (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane is C.CC(C)(O)C#Cc1ccc(-c2ccc(F)c(C(N)=O)c2)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(-c2cccc3c(=O)[nH]c(=O)[nH]c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1nc(-c2cn[nH]n2)ccc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.

What is the InChIKey of (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane?

The InChIKey is HKFPPTDZGKKKJP-NCZNCMGFSA-N. The full InChI is InChI=1S/C37H28F7N5O4.C36H28F8N4O3.C34H25F8N7O.CH4/c1-35(2,53)9-8-21-6-7-24(23-4-3-5-25-30(23)46-34(52)47-33(25)51)29(45-21)18(10-17-11-19(38)14-20(39)12-17)13-22(50)16-49-32-28(31(48-49)37(42,43)44)26-15-27(26)36(32,40)41;1-34(2,51)8-7-22-4-5-24(18-3-6-28(39)26(13-18)33(45)50)30(46-22)19(9-17-10-20(37)14-21(38)11-17)12-23(49)16-48-32-29(31(47-48)36(42,43)44)25-15-27(25)35(32,40)41;35-21-9-17(10-22(36)13-21)8-19(12-23(50)16-49-31-28(30(47-49)32(37)38)33(39,40)6-7-34(31,41)42)29-24(4-5-26(45-29)27-15-44-48-46-27)20-11-18-2-1-3-25(18)43-14-20;/h3-7,11-12,14,18,26-27,53H,10,13,15-16H2,1-2H3,(H2,46,47,51,52);3-6,10-11,13-14,19,25,27,51H,9,12,15-16H2,1-2H3,(H2,45,50);1-2,4-5,9-11,13-15,19,32H,3,6-8,12,16H2,(H,44,46,48);1H4/t18-,26+,27-;19-,25+,27-;19-;/m111./s1.

What are the key properties of (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane?

(4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane has a molecular weight of 2171.93 g/mol, XLogP of 21.40, 27 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-6-(2H-triazol-4-yl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2-fluorobenzamide;8-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1H-quinazoline-2,4-dione;methane is sourced from PubChem (CID 158503841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).