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

C37H33F6N7O2 — CID 140710045

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

(3S)-3-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 140710045) has the molecular formula C37H33F6N7O2 and a molecular weight of 721.71 g/mol. Its IUPAC name is (3S)-3-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
• PubChem CID: 140710045
• Molecular Formula: C37H33F6N7O2
• Molecular Weight: 721.71 g/mol
• Exact Mass: 721.26
• IUPAC Name: (3S)-3-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
• SMILES: Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c2c1c(N)nn2C
• InChI: InChI=1S/C37H33F6N7O2/c1-16-5-7-22(30-26(16)34(44)48-49(30)4)21-8-6-20(9-10-36(2,3)52)46-28(21)24(13-17-11-18(38)14-19(39)12-17)31(35(45)51)50-32-27(29(47-50)33(40)41)23-15-25(23)37(32,42)43/h5-8,11-12,14,23-25,31,33,52H,13,15H2,1-4H3,(H2,44,48)(H2,45,51)/t23-,24+,25+,31?/m0/s1
• InChIKey: GEDFLSSIBAPBEC-LXUVBPTCSA-N
• XLogP: 6.32
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.71
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 140710045) is (3S)-3-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

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

The canonical SMILES for (3S)-3-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](Cc2cc(F)cc(F)c2)C(C(N)=O)n2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c2c1c(N)nn2C.

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

The InChIKey is GEDFLSSIBAPBEC-LXUVBPTCSA-N. The full InChI is InChI=1S/C37H33F6N7O2/c1-16-5-7-22(30-26(16)34(44)48-49(30)4)21-8-6-20(9-10-36(2,3)52)46-28(21)24(13-17-11-18(38)14-19(39)12-17)31(35(45)51)50-32-27(29(47-50)33(40)41)23-15-25(23)37(32,42)43/h5-8,11-12,14,23-25,31,33,52H,13,15H2,1-4H3,(H2,44,48)(H2,45,51)/t23-,24+,25+,31?/m0/s1.

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

(3S)-3-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 721.71 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(3-amino-1,4-dimethylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 140710045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).