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

C22H20F2N4O — CID 164623797

IUPAC8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline
SMILESCn1nc2cnc3ccc(-c4cncc(C(F)F)c4)cc3c2c1C1CCOCC1
InChIInChI=1S/C22H20F2N4O/c1-28-21(13-4-6-29-7-5-13)20-17-9-14(2-3-18(17)26-12-19(20)27-28)15-8-16(22(23)24)11-25-10-15/h2-3,8-13,22H,4-7H2,1H3
InChIKeyISIOGRVXKGDUFP-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.02
Rot. Bonds3

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

8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline (PubChem CID 164623797) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline.

Molecular Properties

Compound Name8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline
PubChem CID164623797
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline
SMILESCn1nc2cnc3ccc(-c4cncc(C(F)F)c4)cc3c2c1C1CCOCC1
InChIInChI=1S/C22H20F2N4O/c1-28-21(13-4-6-29-7-5-13)20-17-9-14(2-3-18(17)26-12-19(20)27-28)15-8-16(22(23)24)11-25-10-15/h2-3,8-13,22H,4-7H2,1H3
InChIKeyISIOGRVXKGDUFP-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]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline?
The IUPAC name of 8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline (CID 164623797) is 8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline.
What is the SMILES notation for 8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline?
The canonical SMILES for 8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline is Cn1nc2cnc3ccc(-c4cncc(C(F)F)c4)cc3c2c1C1CCOCC1.
What is the InChIKey of 8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline?
The InChIKey is ISIOGRVXKGDUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-28-21(13-4-6-29-7-5-13)20-17-9-14(2-3-18(17)26-12-19(20)27-28)15-8-16(22(23)24)11-25-10-15/h2-3,8-13,22H,4-7H2,1H3.
What are the key properties of 8-[5-(difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline?
8-[5-(difluoromethyl)-3-pyridinyl]-2-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]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline is sourced from PubChem (CID 164623797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).