8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline

C21H18F2N4O — CID 164624259

IUPAC8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline
SMILESFC(F)c1cncc(-c2ccc3ncc4n[nH]c(C5CCOCC5)c4c3c2)c1
InChIInChI=1S/C21H18F2N4O/c22-21(23)15-7-14(9-24-10-15)13-1-2-17-16(8-13)19-18(11-25-17)26-27-20(19)12-3-5-28-6-4-12/h1-2,7-12,21H,3-6H2,(H,26,27)
InChIKeyHXIMOOZRCPTJDQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP5.00
Rot. Bonds3

About 8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline

8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline (PubChem CID 164624259) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is 8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline.

Molecular Properties

Compound Name8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline
PubChem CID164624259
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline
SMILESFC(F)c1cncc(-c2ccc3ncc4n[nH]c(C5CCOCC5)c4c3c2)c1
InChIInChI=1S/C21H18F2N4O/c22-21(23)15-7-14(9-24-10-15)13-1-2-17-16(8-13)19-18(11-25-17)26-27-20(19)12-3-5-28-6-4-12/h1-2,7-12,21H,3-6H2,(H,26,27)
InChIKeyHXIMOOZRCPTJDQ-UHFFFAOYSA-N
XLogP5.00
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline?
The IUPAC name of 8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline (CID 164624259) is 8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline.
What is the SMILES notation for 8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline?
The canonical SMILES for 8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline is FC(F)c1cncc(-c2ccc3ncc4n[nH]c(C5CCOCC5)c4c3c2)c1.
What is the InChIKey of 8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline?
The InChIKey is HXIMOOZRCPTJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c22-21(23)15-7-14(9-24-10-15)13-1-2-17-16(8-13)19-18(11-25-17)26-27-20(19)12-3-5-28-6-4-12/h1-2,7-12,21H,3-6H2,(H,26,27).
What are the key properties of 8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline?
8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline has a molecular weight of 380.40 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline is sourced from PubChem (CID 164624259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).