[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone

C29H27F6N5O2 — CID 25106675

IUPAC[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](c5ccccc5)C(F)(F)F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C29H27F6N5O2/c1-17-16-38(25(29(33,34)35)20-7-5-4-6-8-20)13-14-39(17)27(41)22-15-36-40-24(28(30,31)32)18(2)23(37-26(22)40)19-9-11-21(42-3)12-10-19/h4-12,15,17,25H,13-14,16H2,1-3H3/t17-,25+/m1/s1
InChIKeyHTCUHWKLMMMHEF-NSYGIPOTSA-N
MW591.56 g/mol
LogP6.18
Rot. Bonds5

About [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone

[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone (PubChem CID 25106675) has the molecular formula C29H27F6N5O2 and a molecular weight of 591.56 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone
PubChem CID25106675
Molecular FormulaC29H27F6N5O2
Molecular Weight591.56 g/mol
Exact Mass591.21
IUPAC Name[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](c5ccccc5)C(F)(F)F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C29H27F6N5O2/c1-17-16-38(25(29(33,34)35)20-7-5-4-6-8-20)13-14-39(17)27(41)22-15-36-40-24(28(30,31)32)18(2)23(37-26(22)40)19-9-11-21(42-3)12-10-19/h4-12,15,17,25H,13-14,16H2,1-3H3/t17-,25+/m1/s1
InChIKeyHTCUHWKLMMMHEF-NSYGIPOTSA-N
XLogP6.18
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone?
The IUPAC name of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone (CID 25106675) is [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](c5ccccc5)C(F)(F)F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone?
The InChIKey is HTCUHWKLMMMHEF-NSYGIPOTSA-N. The full InChI is InChI=1S/C29H27F6N5O2/c1-17-16-38(25(29(33,34)35)20-7-5-4-6-8-20)13-14-39(17)27(41)22-15-36-40-24(28(30,31)32)18(2)23(37-26(22)40)19-9-11-21(42-3)12-10-19/h4-12,15,17,25H,13-14,16H2,1-3H3/t17-,25+/m1/s1.
What are the key properties of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone?
[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone has a molecular weight of 591.56 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25106675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).