3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline

C21H24F2N4 — CID 166954333

IUPAC3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline
SMILESCn1cc(-c2ccc3cnc(C4CCN(CC(C)(F)F)CC4)cc3c2)cn1
InChIInChI=1S/C21H24F2N4/c1-21(22,23)14-27-7-5-15(6-8-27)20-10-18-9-16(3-4-17(18)11-24-20)19-12-25-26(2)13-19/h3-4,9-13,15H,5-8,14H2,1-2H3
InChIKeyVBUBMNKRGMABQV-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.47
Rot. Bonds4

About 3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline

3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline (PubChem CID 166954333) has the molecular formula C21H24F2N4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline.

Molecular Properties

Compound Name3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline
PubChem CID166954333
Molecular FormulaC21H24F2N4
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline
SMILESCn1cc(-c2ccc3cnc(C4CCN(CC(C)(F)F)CC4)cc3c2)cn1
InChIInChI=1S/C21H24F2N4/c1-21(22,23)14-27-7-5-15(6-8-27)20-10-18-9-16(3-4-17(18)11-24-20)19-12-25-26(2)13-19/h3-4,9-13,15H,5-8,14H2,1-2H3
InChIKeyVBUBMNKRGMABQV-UHFFFAOYSA-N
XLogP4.47
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline?
The IUPAC name of 3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline (CID 166954333) is 3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline.
What is the SMILES notation for 3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline?
The canonical SMILES for 3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline is Cn1cc(-c2ccc3cnc(C4CCN(CC(C)(F)F)CC4)cc3c2)cn1.
What is the InChIKey of 3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline?
The InChIKey is VBUBMNKRGMABQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4/c1-21(22,23)14-27-7-5-15(6-8-27)20-10-18-9-16(3-4-17(18)11-24-20)19-12-25-26(2)13-19/h3-4,9-13,15H,5-8,14H2,1-2H3.
What are the key properties of 3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline?
3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline has a molecular weight of 370.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoropropyl)piperidin-4-yl]-6-(1-methylpyrazol-4-yl)isoquinoline is sourced from PubChem (CID 166954333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).