(3S)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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

C37H32ClF6N7O — CID 140710068

About (3S)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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 140710068) has the molecular formula C37H32ClF6N7O and a molecular weight of 740.15 g/mol. Its IUPAC name is (3S)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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: 140710068
• Molecular Formula: C37H32ClF6N7O
• Molecular Weight: 740.15 g/mol
• Exact Mass: 739.23
• IUPAC Name: (3S)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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: Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C37H32ClF6N7O/c1-36(2,3)10-9-19-5-6-20(21-7-8-25(38)27-30(21)50(4)49-34(27)45)28(47-19)23(13-16-11-17(39)14-18(40)12-16)31(35(46)52)51-32-26(29(48-51)33(41)42)22-15-24(22)37(32,43)44/h5-8,11-12,14,22-24,31,33H,13,15H2,1-4H3,(H2,45,49)(H2,46,52)/t22-,23+,24+,31?/m0/s1
• InChIKey: STFKCYRKNAOMLY-UTXHZGKQSA-N
• XLogP: 7.94
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.15
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
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 (3S)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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 140710068) is (3S)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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 Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of (3S)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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 STFKCYRKNAOMLY-UTXHZGKQSA-N. The full InChI is InChI=1S/C37H32ClF6N7O/c1-36(2,3)10-9-19-5-6-20(21-7-8-25(38)27-30(21)50(4)49-34(27)45)28(47-19)23(13-16-11-17(39)14-18(40)12-16)31(35(46)52)51-32-26(29(48-51)33(41)42)22-15-24(22)37(32,43)44/h5-8,11-12,14,22-24,31,33H,13,15H2,1-4H3,(H2,45,49)(H2,46,52)/t22-,23+,24+,31?/m0/s1.

What are the key properties of (3S)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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 740.15 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-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 140710068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).