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

C22H20F2N4O — CID 164621980

IUPAC8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline
SMILESCn1nc(C2CCOCC2)c2c3cc(-c4cncc(C(F)F)c4)ccc3ncc21
InChIInChI=1S/C22H20F2N4O/c1-28-19-12-26-18-3-2-14(15-8-16(22(23)24)11-25-10-15)9-17(18)20(19)21(27-28)13-4-6-29-7-5-13/h2-3,8-13,22H,4-7H2,1H3
InChIKeyYSOQBYOYIBXQGO-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.02
Rot. Bonds3

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

8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline (PubChem CID 164621980) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline.

Molecular Properties

Compound Name8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline
PubChem CID164621980
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline
SMILESCn1nc(C2CCOCC2)c2c3cc(-c4cncc(C(F)F)c4)ccc3ncc21
InChIInChI=1S/C22H20F2N4O/c1-28-19-12-26-18-3-2-14(15-8-16(22(23)24)11-25-10-15)9-17(18)20(19)21(27-28)13-4-6-29-7-5-13/h2-3,8-13,22H,4-7H2,1H3
InChIKeyYSOQBYOYIBXQGO-UHFFFAOYSA-N
XLogP5.02
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline?
The IUPAC name of 8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline (CID 164621980) is 8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline.
What is the SMILES notation for 8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline?
The canonical SMILES for 8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline is Cn1nc(C2CCOCC2)c2c3cc(-c4cncc(C(F)F)c4)ccc3ncc21.
What is the InChIKey of 8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline?
The InChIKey is YSOQBYOYIBXQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-28-19-12-26-18-3-2-14(15-8-16(22(23)24)11-25-10-15)9-17(18)20(19)21(27-28)13-4-6-29-7-5-13/h2-3,8-13,22H,4-7H2,1H3.
What are the key properties of 8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline?
8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline has a molecular weight of 394.43 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline is sourced from PubChem (CID 164621980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).