N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

C42H42F7N9O4S — CID 144694192

About N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 144694192) has the molecular formula C42H42F7N9O4S and a molecular weight of 901.91 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• PubChem CID: 144694192
• Molecular Formula: C42H42F7N9O4S
• Molecular Weight: 901.91 g/mol
• Exact Mass: 901.30
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
• SMILES: CN1CCN(S(=O)(=O)Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4CC[C@H]54)cccc23)CC1
• InChI: InChI=1S/C42H42F7N9O4S/c1-40(2,60)13-12-26-8-9-27(28-6-5-7-30-36(28)56(4)53-39(30)54-63(61,62)57-16-14-55(3)15-17-57)35(50-26)32(20-23-18-24(43)21-25(44)19-23)51-33(59)22-58-38-34(37(52-58)42(47,48)49)29-10-11-31(29)41(38,45)46/h5-9,18-19,21,29,31-32,60H,10-11,14-17,20,22H2,1-4H3,(H,51,59)(H,53,54)/t29-,31+,32-/m0/s1
• InChIKey: NEOHSOCZKUIXOI-GQUWGDPSSA-N
• XLogP: 5.85
• TPSA: 150.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.91
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 144694192) is N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is CN1CCN(S(=O)(=O)Nc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4CC[C@H]54)cccc23)CC1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

The InChIKey is NEOHSOCZKUIXOI-GQUWGDPSSA-N. The full InChI is InChI=1S/C42H42F7N9O4S/c1-40(2,60)13-12-26-8-9-27(28-6-5-7-30-36(28)56(4)53-39(30)54-63(61,62)57-16-14-55(3)15-17-57)35(50-26)32(20-23-18-24(43)21-25(44)19-23)51-33(59)22-58-38-34(37(52-58)42(47,48)49)29-10-11-31(29)41(38,45)46/h5-9,18-19,21,29,31-32,60H,10-11,14-17,20,22H2,1-4H3,(H,51,59)(H,53,54)/t29-,31+,32-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 901.91 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylamino]indazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 144694192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).