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

C23H21F2N7O — CID 95797431

IUPAC[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(F)F)n2ncc(C(=O)N3CCC(c4ncncc4-c4ccncc4)CC3)c2n1
InChIInChI=1S/C23H21F2N7O/c1-14-10-19(21(24)25)32-22(30-14)18(12-29-32)23(33)31-8-4-16(5-9-31)20-17(11-27-13-28-20)15-2-6-26-7-3-15/h2-3,6-7,10-13,16,21H,4-5,8-9H2,1H3
InChIKeyWOTXDMQLZGIGNY-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.85
Rot. Bonds4

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

[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 95797431) 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]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID95797431
Molecular FormulaC23H21F2N7O
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(F)F)n2ncc(C(=O)N3CCC(c4ncncc4-c4ccncc4)CC3)c2n1
InChIInChI=1S/C23H21F2N7O/c1-14-10-19(21(24)25)32-22(30-14)18(12-29-32)23(33)31-8-4-16(5-9-31)20-17(11-27-13-28-20)15-2-6-26-7-3-15/h2-3,6-7,10-13,16,21H,4-5,8-9H2,1H3
InChIKeyWOTXDMQLZGIGNY-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]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 95797431) is [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(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]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is Cc1cc(C(F)F)n2ncc(C(=O)N3CCC(c4ncncc4-c4ccncc4)CC3)c2n1.
What is the InChIKey of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is WOTXDMQLZGIGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c1-14-10-19(21(24)25)32-22(30-14)18(12-29-32)23(33)31-8-4-16(5-9-31)20-17(11-27-13-28-20)15-2-6-26-7-3-15/h2-3,6-7,10-13,16,21H,4-5,8-9H2,1H3.
What are the key properties of [7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(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]-[4-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95797431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).