N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C42H34ClF8N9O4S — CID 146247797

About N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 146247797) has the molecular formula C42H34ClF8N9O4S and a molecular weight of 948.30 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 146247797
• Molecular Formula: C42H34ClF8N9O4S
• Molecular Weight: 948.30 g/mol
• Exact Mass: 947.20
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(Nc2nnc(C(F)F)o2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C42H34ClF8N9O4S/c1-41(2,65(62,63)22-5-6-22)11-10-21-4-7-23(24-8-9-27(43)31-34(24)59(3)58-38(31)54-40-56-55-39(64-40)37(48)49)32(52-21)28(14-18-12-19(44)15-20(45)13-18)53-29(61)17-60-35-30(33(57-60)36(46)47)25-16-26(25)42(35,50)51/h4,7-9,12-13,15,22,25-26,28,36-37H,5-6,14,16-17H2,1-3H3,(H,53,61)(H,54,56,58)/t25-,26+,28-/m0/s1
• InChIKey: UNWPZRPVWNYBOR-REUBFRLUSA-N
• XLogP: 8.78
• TPSA: 162.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.30
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 146247797) is N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-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-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(Nc2nnc(C(F)F)o2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

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

The InChIKey is UNWPZRPVWNYBOR-REUBFRLUSA-N. The full InChI is InChI=1S/C42H34ClF8N9O4S/c1-41(2,65(62,63)22-5-6-22)11-10-21-4-7-23(24-8-9-27(43)31-34(24)59(3)58-38(31)54-40-56-55-39(64-40)37(48)49)32(52-21)28(14-18-12-19(44)15-20(45)13-18)53-29(61)17-60-35-30(33(57-60)36(46)47)25-16-26(25)42(35,50)51/h4,7-9,12-13,15,22,25-26,28,36-37H,5-6,14,16-17H2,1-3H3,(H,53,61)(H,54,56,58)/t25-,26+,28-/m0/s1.

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

N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 948.30 g/mol, XLogP of 8.78, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]amino]-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 146247797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).