[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

C25H23F2N5O — CID 2978340

IUPAC[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1
InChIInChI=1S/C25H23F2N5O/c1-16-7-9-17(10-8-16)20-13-22(23(26)27)32-24(30-20)19(15-29-32)25(33)31-12-3-2-6-21(31)18-5-4-11-28-14-18/h4-5,7-11,13-15,21,23H,2-3,6,12H2,1H3
InChIKeyDJZIRNQKTPTATA-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.40
Rot. Bonds4

About [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 2978340) has the molecular formula C25H23F2N5O and a molecular weight of 447.49 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID2978340
Molecular FormulaC25H23F2N5O
Molecular Weight447.49 g/mol
Exact Mass447.19
IUPAC Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1
InChIInChI=1S/C25H23F2N5O/c1-16-7-9-17(10-8-16)20-13-22(23(26)27)32-24(30-20)19(15-29-32)25(33)31-12-3-2-6-21(31)18-5-4-11-28-14-18/h4-5,7-11,13-15,21,23H,2-3,6,12H2,1H3
InChIKeyDJZIRNQKTPTATA-UHFFFAOYSA-N
XLogP5.40
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 2978340) is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is DJZIRNQKTPTATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O/c1-16-7-9-17(10-8-16)20-13-22(23(26)27)32-24(30-20)19(15-29-32)25(33)31-12-3-2-6-21(31)18-5-4-11-28-14-18/h4-5,7-11,13-15,21,23H,2-3,6,12H2,1H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 447.49 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 2978340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).