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

C37H30F7N7O2 — CID 118955325

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

N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 118955325) has the molecular formula C37H30F7N7O2 and a molecular weight of 737.68 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 118955325
• Molecular Formula: C37H30F7N7O2
• Molecular Weight: 737.68 g/mol
• Exact Mass: 737.23
• IUPAC Name: N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(N)c2cccc(-c3ccc(C#CC4(O)CCC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C37H30F7N7O2/c1-50-31-23(4-2-5-24(31)34(45)49-50)22-7-6-21(8-11-35(53)9-3-10-35)46-30(22)27(14-18-12-19(38)15-20(39)13-18)47-28(52)17-51-33-29(32(48-51)37(42,43)44)25-16-26(25)36(33,40)41/h2,4-7,12-13,15,25-27,53H,3,9-10,14,16-17H2,1H3,(H2,45,49)(H,47,52)/t25-,26+,27-/m0/s1
• InChIKey: MQRMOKOBHUEUFT-VJGNERBWSA-N
• XLogP: 6.29
• TPSA: 123.88 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	6.29
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 N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 118955325) is N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

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

The canonical SMILES for N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(N)c2cccc(-c3ccc(C#CC4(O)CCC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

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

The InChIKey is MQRMOKOBHUEUFT-VJGNERBWSA-N. The full InChI is InChI=1S/C37H30F7N7O2/c1-50-31-23(4-2-5-24(31)34(45)49-50)22-7-6-21(8-11-35(53)9-3-10-35)46-30(22)27(14-18-12-19(38)15-20(39)13-18)47-28(52)17-51-33-29(32(48-51)37(42,43)44)25-16-26(25)36(33,40)41/h2,4-7,12-13,15,25-27,53H,3,9-10,14,16-17H2,1H3,(H2,45,49)(H,47,52)/t25-,26+,27-/m0/s1.

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

N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 737.68 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 118955325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).