(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline

C25H24F5N3O3S — CID 51050599

IUPAC(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline
SMILESCOc1cc(C(F)(F)F)ccc1S(=O)(=O)N1c2cc(F)c(F)cc2-c2c(cnn2C(C)(C)C)[C@H]1C1CC1
InChIInChI=1S/C25H24F5N3O3S/c1-24(2,3)33-23-15-10-17(26)18(27)11-19(15)32(22(13-5-6-13)16(23)12-31-33)37(34,35)21-8-7-14(25(28,29)30)9-20(21)36-4/h7-13,22H,5-6H2,1-4H3/t22-/m1/s1
InChIKeyPZSAWDXCLKBXCV-JOCHJYFZSA-N
MW541.54 g/mol
LogP6.27
Rot. Bonds4

About (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline

(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline (PubChem CID 51050599) has the molecular formula C25H24F5N3O3S and a molecular weight of 541.54 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline
PubChem CID51050599
Molecular FormulaC25H24F5N3O3S
Molecular Weight541.54 g/mol
Exact Mass541.15
IUPAC Name(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline
SMILESCOc1cc(C(F)(F)F)ccc1S(=O)(=O)N1c2cc(F)c(F)cc2-c2c(cnn2C(C)(C)C)[C@H]1C1CC1
InChIInChI=1S/C25H24F5N3O3S/c1-24(2,3)33-23-15-10-17(26)18(27)11-19(15)32(22(13-5-6-13)16(23)12-31-33)37(34,35)21-8-7-14(25(28,29)30)9-20(21)36-4/h7-13,22H,5-6H2,1-4H3/t22-/m1/s1
InChIKeyPZSAWDXCLKBXCV-JOCHJYFZSA-N
XLogP6.27
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline?
The IUPAC name of (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline (CID 51050599) is (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline.
What is the SMILES notation for (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline?
The canonical SMILES for (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline is COc1cc(C(F)(F)F)ccc1S(=O)(=O)N1c2cc(F)c(F)cc2-c2c(cnn2C(C)(C)C)[C@H]1C1CC1.
What is the InChIKey of (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline?
The InChIKey is PZSAWDXCLKBXCV-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24F5N3O3S/c1-24(2,3)33-23-15-10-17(26)18(27)11-19(15)32(22(13-5-6-13)16(23)12-31-33)37(34,35)21-8-7-14(25(28,29)30)9-20(21)36-4/h7-13,22H,5-6H2,1-4H3/t22-/m1/s1.
What are the key properties of (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline?
(4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline has a molecular weight of 541.54 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-cyclopropyl-7,8-difluoro-5-[2-methoxy-4-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazolo[4,5-c]quinoline is sourced from PubChem (CID 51050599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).