N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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

C42H31ClF9N9O3S — CID 159959411

About N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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 159959411) has the molecular formula C42H31ClF9N9O3S and a molecular weight of 948.27 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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: 159959411
• Molecular Formula: C42H31ClF9N9O3S
• Molecular Weight: 948.27 g/mol
• Exact Mass: 947.18
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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: C=S(C)(=O)Nc1nn(C)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(-c5cccc(C(F)(F)F)n5)ccc4c3=O)ccc(Cl)c12
• InChI: InChI=1S/C42H31ClF9N9O3S/c1-59-35-29(10-9-25(43)33(35)38(57-59)58-65(2,3)64)61-39(55-27-14-19(7-8-22(27)40(61)63)26-5-4-6-30(53-26)42(50,51)52)28(13-18-11-20(44)15-21(45)12-18)54-31(62)17-60-36-32(34(56-60)37(46)47)23-16-24(23)41(36,48)49/h4-12,14-15,23-24,28,37H,2,13,16-17H2,1,3H3,(H,54,62)(H,57,58,64)/t23-,24+,28-,65?/m0/s1
• InChIKey: ODDBKFBCQKSEDB-WVHZQHHFSA-N
• XLogP: 8.40
• TPSA: 141.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.27
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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 159959411) is N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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 C=S(C)(=O)Nc1nn(C)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(-c5cccc(C(F)(F)F)n5)ccc4c3=O)ccc(Cl)c12.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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 ODDBKFBCQKSEDB-WVHZQHHFSA-N. The full InChI is InChI=1S/C42H31ClF9N9O3S/c1-59-35-29(10-9-25(43)33(35)38(57-59)58-65(2,3)64)61-39(55-27-14-19(7-8-22(27)40(61)63)26-5-4-6-30(53-26)42(50,51)52)28(13-18-11-20(44)15-21(45)12-18)54-31(62)17-60-36-32(34(56-60)37(46)47)23-16-24(23)41(36,48)49/h4-12,14-15,23-24,28,37H,2,13,16-17H2,1,3H3,(H,54,62)(H,57,58,64)/t23-,24+,28-,65?/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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 948.27 g/mol, XLogP of 8.40, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]indazol-7-yl]-4-oxo-7-[6-(trifluoromethyl)-2-pyridinyl]quinazolin-2-yl]-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 159959411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).