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

C27H26F3N5O2 — CID 19297292

IUPAC[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccc(C)cc5)CC4)c3n2)cc1
InChIInChI=1S/C27H26F3N5O2/c1-18-3-5-19(6-4-18)17-33-11-13-34(14-12-33)26(36)22-16-31-35-24(27(28,29)30)15-23(32-25(22)35)20-7-9-21(37-2)10-8-20/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyHYNYCTNDPXZXFP-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.69
Rot. Bonds5

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

[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19297292) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19297292
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccc(C)cc5)CC4)c3n2)cc1
InChIInChI=1S/C27H26F3N5O2/c1-18-3-5-19(6-4-18)17-33-11-13-34(14-12-33)26(36)22-16-31-35-24(27(28,29)30)15-23(32-25(22)35)20-7-9-21(37-2)10-8-20/h3-10,15-16H,11-14,17H2,1-2H3
InChIKeyHYNYCTNDPXZXFP-UHFFFAOYSA-N
XLogP4.69
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ibrutinib
CID 24821094
Atuzabrutinib
CID 73438222
Ibrutinib Racemate
CID 16126651
Ibrutinib, (S)-
CID 24821023
(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one
CID 73441661
6-methyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137348687
7-(difluoromethyl)-N-(2-methoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 975142
7-(Difluoromethyl)-5-(4-methoxyphenyl)-3-(4-thiomorpholinylcarbonyl)pyrazolo[1,5-a]pyrimidine
CID 1259788
7-(Difluoromethyl)-3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 2169042
7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
N,N-diethyl-2-[2-(4-methoxyphenyl)-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]acetamide
CID 44197007

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19297292) is [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccc(C)cc5)CC4)c3n2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is HYNYCTNDPXZXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-18-3-5-19(6-4-18)17-33-11-13-34(14-12-33)26(36)22-16-31-35-24(27(28,29)30)15-23(32-25(22)35)20-7-9-21(37-2)10-8-20/h3-10,15-16H,11-14,17H2,1-2H3.
What are the key properties of [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 509.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19297292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).