KHUPPSOBVRAGSD-HFASVGIHSA-N

C₄₂H₃₁ClF₈N₈O₄S — CID 155313531

About KHUPPSOBVRAGSD-HFASVGIHSA-N

KHUPPSOBVRAGSD-HFASVGIHSA-N (PubChem CID 155313531) has the molecular formula C₄₂H₃₁ClF₈N₈O₄S and a molecular weight of 931.27 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-(difluoromethyl)phenyl]-4-oxoquinazolin-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: KHUPPSOBVRAGSD-HFASVGIHSA-N
• PubChem CID: 155313531
• Molecular Formula: C₄₂H₃₁ClF₈N₈O₄S
• Molecular Weight: 931.27 g/mol
• Exact Mass: 930.17
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-(difluoromethyl)phenyl]-4-oxoquinazolin-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: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(-c5ccccc5C(F)F)ccc4c3=O)c21
• InChI: InChI=1S/C42H31ClF8N8O4S/c1-57-35-30(10-9-27(43)33(35)39(55-57)56-64(2,62)63)59-40(53-28-14-19(7-8-24(28)41(59)61)22-5-3-4-6-23(22)37(46)47)29(13-18-11-20(44)15-21(45)12-18)52-31(60)17-58-36-32(34(54-58)38(48)49)25-16-26(25)42(36,50)51/h3-12,14-15,25-26,29,37-38H,13,16-17H2,1-2H3,(H,52,60)(H,55,56)/t25-,26+,29-/m0/s1
• InChIKey: KHUPPSOBVRAGSD-HFASVGIHSA-N
• XLogP: 8.62
• TPSA: 145.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.27
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of KHUPPSOBVRAGSD-HFASVGIHSA-N?

The IUPAC name of KHUPPSOBVRAGSD-HFASVGIHSA-N (CID 155313531) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-(difluoromethyl)phenyl]-4-oxoquinazolin-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 KHUPPSOBVRAGSD-HFASVGIHSA-N?

The canonical SMILES for KHUPPSOBVRAGSD-HFASVGIHSA-N is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(-c5ccccc5C(F)F)ccc4c3=O)c21.

What is the InChIKey of KHUPPSOBVRAGSD-HFASVGIHSA-N?

The InChIKey is KHUPPSOBVRAGSD-HFASVGIHSA-N. The full InChI is InChI=1S/C42H31ClF8N8O4S/c1-57-35-30(10-9-27(43)33(35)39(55-57)56-64(2,62)63)59-40(53-28-14-19(7-8-24(28)41(59)61)22-5-3-4-6-23(22)37(46)47)29(13-18-11-20(44)15-21(45)12-18)52-31(60)17-58-36-32(34(54-58)38(48)49)25-16-26(25)42(36,50)51/h3-12,14-15,25-26,29,37-38H,13,16-17H2,1-2H3,(H,52,60)(H,55,56)/t25-,26+,29-/m0/s1.

What are the key properties of KHUPPSOBVRAGSD-HFASVGIHSA-N?

KHUPPSOBVRAGSD-HFASVGIHSA-N has a molecular weight of 931.27 g/mol, XLogP of 8.62, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for KHUPPSOBVRAGSD-HFASVGIHSA-N is sourced from PubChem (CID 155313531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155313531 — identifiers, structure, computed properties (public domain)

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