(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one

C40H35F8N5O2 — CID 149052532

About (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one

(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (PubChem CID 149052532) has the molecular formula C40H35F8N5O2 and a molecular weight of 769.74 g/mol. Its IUPAC name is (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
• PubChem CID: 149052532
• Molecular Formula: C40H35F8N5O2
• Molecular Weight: 769.74 g/mol
• Exact Mass: 769.27
• IUPAC Name: (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
• SMILES: Cn1nc(CCC(F)F)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C40H35F8N5O2/c1-39(2,55)12-11-24-7-8-26(27-5-4-6-28-31(9-10-32(43)44)50-52(3)36(27)28)34(49-24)21(13-20-14-22(41)17-23(42)15-20)16-25(54)19-53-37-33(35(51-53)38(45)46)29-18-30(29)40(37,47)48/h4-8,14-15,17,21,29-30,32,38,55H,9-10,13,16,18-19H2,1-3H3/t21-,29+,30-/m1/s1
• InChIKey: QKCFRGNXDJJBLO-HAQLSYKPSA-N
• XLogP: 8.56
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.74
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (CID 149052532) is (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one.

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

The canonical SMILES for (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is Cn1nc(CCC(F)F)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.

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

The InChIKey is QKCFRGNXDJJBLO-HAQLSYKPSA-N. The full InChI is InChI=1S/C40H35F8N5O2/c1-39(2,55)12-11-24-7-8-26(27-5-4-6-28-31(9-10-32(43)44)50-52(3)36(27)28)34(49-24)21(13-20-14-22(41)17-23(42)15-20)16-25(54)19-53-37-33(35(51-53)38(45)46)29-18-30(29)40(37,47)48/h4-8,14-15,17,21,29-30,32,38,55H,9-10,13,16,18-19H2,1-3H3/t21-,29+,30-/m1/s1.

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

(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one has a molecular weight of 769.74 g/mol, XLogP of 8.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 149052532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).