SVLQQOOCVQDXHE-KFOQYBEHSA-N

C₃₅H₃₄Cl₃F₄N₅O₄S — CID 139433487

About SVLQQOOCVQDXHE-KFOQYBEHSA-N

SVLQQOOCVQDXHE-KFOQYBEHSA-N (PubChem CID 139433487) has the molecular formula C₃₅H₃₄Cl₃F₄N₅O₄S and a molecular weight of 803.11 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,3R,4R,6R)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: SVLQQOOCVQDXHE-KFOQYBEHSA-N
• PubChem CID: 139433487
• Molecular Formula: C₃₅H₃₄Cl₃F₄N₅O₄S
• Molecular Weight: 803.11 g/mol
• Exact Mass: 801.13
• IUPAC Name: 5-chloro-4-[[(1S,3R,4R,6R)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@@H]3C[C@@H]4C(Cl)(Cl)[C@]4(c4cccc(C(F)(F)F)c4)C[C@H]3N(C)C)cc2F)c(OC)c1
• InChI: InChI=1S/C35H34Cl3F4N5O4S/c1-46(2)28-17-33(21-6-5-7-22(12-21)35(40,41)42)31(34(33,37)38)16-27(28)45-26-15-25(39)30(14-24(26)36)52(48,49)47(32-10-11-43-19-44-32)18-20-8-9-23(50-3)13-29(20)51-4/h5-15,19,27-28,31,45H,16-18H2,1-4H3/t27-,28-,31+,33+/m1/s1
• InChIKey: SVLQQOOCVQDXHE-KFOQYBEHSA-N
• XLogP: 7.95
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.11
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of SVLQQOOCVQDXHE-KFOQYBEHSA-N?

The IUPAC name of SVLQQOOCVQDXHE-KFOQYBEHSA-N (CID 139433487) is 5-chloro-4-[[(1S,3R,4R,6R)-7,7-dichloro-4-(dimethylamino)-6-[3-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]amino]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for SVLQQOOCVQDXHE-KFOQYBEHSA-N?

The canonical SMILES for SVLQQOOCVQDXHE-KFOQYBEHSA-N is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@@H]3C[C@@H]4C(Cl)(Cl)[C@]4(c4cccc(C(F)(F)F)c4)C[C@H]3N(C)C)cc2F)c(OC)c1.

What is the InChIKey of SVLQQOOCVQDXHE-KFOQYBEHSA-N?

The InChIKey is SVLQQOOCVQDXHE-KFOQYBEHSA-N. The full InChI is InChI=1S/C35H34Cl3F4N5O4S/c1-46(2)28-17-33(21-6-5-7-22(12-21)35(40,41)42)31(34(33,37)38)16-27(28)45-26-15-25(39)30(14-24(26)36)52(48,49)47(32-10-11-43-19-44-32)18-20-8-9-23(50-3)13-29(20)51-4/h5-15,19,27-28,31,45H,16-18H2,1-4H3/t27-,28-,31+,33+/m1/s1.

What are the key properties of SVLQQOOCVQDXHE-KFOQYBEHSA-N?

SVLQQOOCVQDXHE-KFOQYBEHSA-N has a molecular weight of 803.11 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for SVLQQOOCVQDXHE-KFOQYBEHSA-N is sourced from PubChem (CID 139433487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139433487 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.