[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C26H22F5N5O2 — CID 19293043

IUPAC[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5cccc(F)c5F)CC4)c3n2)cc1
InChIInChI=1S/C26H22F5N5O2/c1-38-18-7-5-16(6-8-18)21-13-22(26(29,30)31)36-24(33-21)19(14-32-36)25(37)35-11-9-34(10-12-35)15-17-3-2-4-20(27)23(17)28/h2-8,13-14H,9-12,15H2,1H3
InChIKeyXFIQKMWFALGRIH-UHFFFAOYSA-N
MW531.49 g/mol
LogP4.66
Rot. Bonds5

About [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 19293043) has the molecular formula C26H22F5N5O2 and a molecular weight of 531.49 g/mol. Its IUPAC name is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID19293043
Molecular FormulaC26H22F5N5O2
Molecular Weight531.49 g/mol
Exact Mass531.17
IUPAC Name[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5cccc(F)c5F)CC4)c3n2)cc1
InChIInChI=1S/C26H22F5N5O2/c1-38-18-7-5-16(6-8-18)21-13-22(26(29,30)31)36-24(33-21)19(14-32-36)25(37)35-11-9-34(10-12-35)15-17-3-2-4-20(27)23(17)28/h2-8,13-14H,9-12,15H2,1H3
InChIKeyXFIQKMWFALGRIH-UHFFFAOYSA-N
XLogP4.66
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 19293043) is [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5cccc(F)c5F)CC4)c3n2)cc1.
What is the InChIKey of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is XFIQKMWFALGRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N5O2/c1-38-18-7-5-16(6-8-18)21-13-22(26(29,30)31)36-24(33-21)19(14-32-36)25(37)35-11-9-34(10-12-35)15-17-3-2-4-20(27)23(17)28/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 531.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 19293043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).