(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one

C37H28F8N4O2 — CID 147487534

About (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one

(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (PubChem CID 147487534) has the molecular formula C37H28F8N4O2 and a molecular weight of 712.64 g/mol. Its IUPAC name is (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
• PubChem CID: 147487534
• Molecular Formula: C37H28F8N4O2
• Molecular Weight: 712.64 g/mol
• Exact Mass: 712.21
• IUPAC Name: (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
• SMILES: CC(C)(O)C#Cc1ccc(-c2cnc3c(c2F)C=CC3)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
• InChI: InChI=1S/C37H28F8N4O2/c1-35(2,51)9-8-22-6-7-24(27-16-46-29-5-3-4-25(29)31(27)40)32(47-22)19(10-18-11-20(38)14-21(39)12-18)13-23(50)17-49-34-30(33(48-49)37(43,44)45)26-15-28(26)36(34,41)42/h3-4,6-7,11-12,14,16,19,26,28,51H,5,10,13,15,17H2,1-2H3/t19-,26+,28-/m1/s1
• InChIKey: FEWKZGUEBGIETH-LENDJVGKSA-N
• XLogP: 7.66
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.64
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?

The IUPAC name of (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (CID 147487534) is (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one.

What is the SMILES notation for (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?

The canonical SMILES for (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is CC(C)(O)C#Cc1ccc(-c2cnc3c(c2F)C=CC3)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.

What is the InChIKey of (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?

The InChIKey is FEWKZGUEBGIETH-LENDJVGKSA-N. The full InChI is InChI=1S/C37H28F8N4O2/c1-35(2,51)9-8-22-6-7-24(27-16-46-29-5-3-4-25(29)31(27)40)32(47-22)19(10-18-11-20(38)14-21(39)12-18)13-23(50)17-49-34-30(33(48-49)37(43,44)45)26-15-28(26)36(34,41)42/h3-4,6-7,11-12,14,16,19,26,28,51H,5,10,13,15,17H2,1-2H3/t19-,26+,28-/m1/s1.

What are the key properties of (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?

(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one has a molecular weight of 712.64 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[3-(4-fluoro-7H-cyclopenta[b]pyridin-3-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 147487534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).