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

C24H22F2N6O2 — CID 1304774

IUPAC[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccn5)CC4)c3n2)cc1
InChIInChI=1S/C24H22F2N6O2/c1-34-17-7-5-16(6-8-17)19-14-20(22(25)26)32-23(29-19)18(15-28-32)24(33)31-12-10-30(11-13-31)21-4-2-3-9-27-21/h2-9,14-15,22H,10-13H2,1H3
InChIKeyIMDGANVDXLTCIJ-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.70
Rot. Bonds5

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

[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 1304774) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID1304774
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccn5)CC4)c3n2)cc1
InChIInChI=1S/C24H22F2N6O2/c1-34-17-7-5-16(6-8-17)19-14-20(22(25)26)32-23(29-19)18(15-28-32)24(33)31-12-10-30(11-13-31)21-4-2-3-9-27-21/h2-9,14-15,22H,10-13H2,1H3
InChIKeyIMDGANVDXLTCIJ-UHFFFAOYSA-N
XLogP3.70
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 1304774) is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccn5)CC4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is IMDGANVDXLTCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-34-17-7-5-16(6-8-17)19-14-20(22(25)26)32-23(29-19)18(15-28-32)24(33)31-12-10-30(11-13-31)21-4-2-3-9-27-21/h2-9,14-15,22H,10-13H2,1H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 464.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1304774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).