[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C26H22F5N5O2 — CID 995978

IUPAC[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3n2)cc1
InChIInChI=1S/C26H22F5N5O2/c1-38-19-7-5-16(6-8-19)21-14-22(23(27)28)36-24(33-21)20(15-32-36)25(37)35-11-9-34(10-12-35)18-4-2-3-17(13-18)26(29,30)31/h2-8,13-15,23H,9-12H2,1H3
InChIKeyOXADEZBYASXUGW-UHFFFAOYSA-N
MW531.49 g/mol
LogP5.32
Rot. Bonds5

About [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 995978) has the molecular formula C26H22F5N5O2 and a molecular weight of 531.49 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID995978
Molecular FormulaC26H22F5N5O2
Molecular Weight531.49 g/mol
Exact Mass531.17
IUPAC Name[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3n2)cc1
InChIInChI=1S/C26H22F5N5O2/c1-38-19-7-5-16(6-8-19)21-14-22(23(27)28)36-24(33-21)20(15-32-36)25(37)35-11-9-34(10-12-35)18-4-2-3-17(13-18)26(29,30)31/h2-8,13-15,23H,9-12H2,1H3
InChIKeyOXADEZBYASXUGW-UHFFFAOYSA-N
XLogP5.32
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 995978) is [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3n2)cc1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is OXADEZBYASXUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N5O2/c1-38-19-7-5-16(6-8-19)21-14-22(23(27)28)36-24(33-21)20(15-32-36)25(37)35-11-9-34(10-12-35)18-4-2-3-17(13-18)26(29,30)31/h2-8,13-15,23H,9-12H2,1H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 531.49 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 995978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).