(3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide

C37H30F7N7O2 — CID 140707422

About (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide

(3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (PubChem CID 140707422) has the molecular formula C37H30F7N7O2 and a molecular weight of 737.68 g/mol. Its IUPAC name is (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• PubChem CID: 140707422
• Molecular Formula: C37H30F7N7O2
• Molecular Weight: 737.68 g/mol
• Exact Mass: 737.23
• IUPAC Name: (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide
• SMILES: Cn1nc(N)c2cccc(-c3ccc(C#CC4(O)CCC4)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C37H30F7N7O2/c1-50-29-22(4-2-5-23(29)33(45)49-50)21-7-6-20(8-11-35(53)9-3-10-35)47-28(21)25(14-17-12-18(38)15-19(39)13-17)30(34(46)52)51-32-27(31(48-51)37(42,43)44)24-16-26(24)36(32,40)41/h2,4-7,12-13,15,24-26,30,53H,3,9-10,14,16H2,1H3,(H2,45,49)(H2,46,52)/t24-,25+,26+,30?/m0/s1
• InChIKey: GIOBAQFCRUUXPE-RJBCXZGHSA-N
• XLogP: 6.24
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.68
LogP ≤ 5	6.24
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-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The IUPAC name of (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide (CID 140707422) is (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide.

What is the SMILES notation for (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The canonical SMILES for (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is Cn1nc(N)c2cccc(-c3ccc(C#CC4(O)CCC4)nc3[C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

The InChIKey is GIOBAQFCRUUXPE-RJBCXZGHSA-N. The full InChI is InChI=1S/C37H30F7N7O2/c1-50-29-22(4-2-5-23(29)33(45)49-50)21-7-6-20(8-11-35(53)9-3-10-35)47-28(21)25(14-17-12-18(38)15-19(39)13-17)30(34(46)52)51-32-27(31(48-51)37(42,43)44)24-16-26(24)36(32,40)41/h2,4-7,12-13,15,24-26,30,53H,3,9-10,14,16H2,1H3,(H2,45,49)(H2,46,52)/t24-,25+,26+,30?/m0/s1.

What are the key properties of (3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide?

(3S)-3-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide has a molecular weight of 737.68 g/mol, XLogP of 6.24, 7 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-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]butanamide is sourced from PubChem (CID 140707422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).