7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline

C22H13F5N4O2S — CID 24865431

IUPAC7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2[nH]ncc2C1c1cccnc1
InChIInChI=1S/C22H13F5N4O2S/c23-17-8-15-19(9-18(17)24)31(34(32,33)14-5-3-13(4-6-14)22(25,26)27)21(12-2-1-7-28-10-12)16-11-29-30-20(15)16/h1-11,21H,(H,29,30)
InChIKeyDTMJTXKRYPJWED-UHFFFAOYSA-N
MW492.43 g/mol
LogP5.07
Rot. Bonds3

About 7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline

7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline (PubChem CID 24865431) has the molecular formula C22H13F5N4O2S and a molecular weight of 492.43 g/mol. Its IUPAC name is 7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline.

Molecular Properties

Compound Name7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
PubChem CID24865431
Molecular FormulaC22H13F5N4O2S
Molecular Weight492.43 g/mol
Exact Mass492.07
IUPAC Name7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2[nH]ncc2C1c1cccnc1
InChIInChI=1S/C22H13F5N4O2S/c23-17-8-15-19(9-18(17)24)31(34(32,33)14-5-3-13(4-6-14)22(25,26)27)21(12-2-1-7-28-10-12)16-11-29-30-20(15)16/h1-11,21H,(H,29,30)
InChIKeyDTMJTXKRYPJWED-UHFFFAOYSA-N
XLogP5.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The IUPAC name of 7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline (CID 24865431) is 7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline.
What is the SMILES notation for 7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The canonical SMILES for 7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2[nH]ncc2C1c1cccnc1.
What is the InChIKey of 7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
The InChIKey is DTMJTXKRYPJWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N4O2S/c23-17-8-15-19(9-18(17)24)31(34(32,33)14-5-3-13(4-6-14)22(25,26)27)21(12-2-1-7-28-10-12)16-11-29-30-20(15)16/h1-11,21H,(H,29,30).
What are the key properties of 7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline?
7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline has a molecular weight of 492.43 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-4-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline is sourced from PubChem (CID 24865431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).