[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone

C23H21F2N7O — CID 16670162

IUPAC[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(F)F)n2ncc(C(=O)N3CCCC(c4ncncc4-c4ccncc4)C3)c2n1
InChIInChI=1S/C23H21F2N7O/c1-14-9-19(21(24)25)32-22(30-14)18(11-29-32)23(33)31-8-2-3-16(12-31)20-17(10-27-13-28-20)15-4-6-26-7-5-15/h4-7,9-11,13,16,21H,2-3,8,12H2,1H3
InChIKeyXFIVDTZNIRBYLT-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.85
Rot. Bonds4

About [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone

[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 16670162) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID16670162
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(F)F)n2ncc(C(=O)N3CCCC(c4ncncc4-c4ccncc4)C3)c2n1
InChIInChI=1S/C23H21F2N7O/c1-14-9-19(21(24)25)32-22(30-14)18(11-29-32)23(33)31-8-2-3-16(12-31)20-17(10-27-13-28-20)15-4-6-26-7-5-15/h4-7,9-11,13,16,21H,2-3,8,12H2,1H3
InChIKeyXFIVDTZNIRBYLT-UHFFFAOYSA-N
XLogP3.85
TPSA89.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 16670162) is [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is Cc1cc(C(F)F)n2ncc(C(=O)N3CCCC(c4ncncc4-c4ccncc4)C3)c2n1.
What is the InChIKey of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is XFIVDTZNIRBYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c1-14-9-19(21(24)25)32-22(30-14)18(11-29-32)23(33)31-8-2-3-16(12-31)20-17(10-27-13-28-20)15-4-6-26-7-5-15/h4-7,9-11,13,16,21H,2-3,8,12H2,1H3.
What are the key properties of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 449.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 16670162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).