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

C29H27F6N5O2 — CID 25028692

IUPAC[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@H](C)c5cc(F)cc(F)c5F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C29H27F6N5O2/c1-15-14-38(17(3)21-11-19(30)12-23(31)24(21)32)9-10-39(15)28(41)22-13-36-40-26(29(33,34)35)16(2)25(37-27(22)40)18-5-7-20(42-4)8-6-18/h5-8,11-13,15,17H,9-10,14H2,1-4H3/t15-,17-/m1/s1
InChIKeySAFABLGYIKESNO-NVXWUHKLSA-N
MW591.56 g/mol
LogP6.06
Rot. Bonds5

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

[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 25028692) 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-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]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-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]piperazin-1-yl]methanone
PubChem CID25028692
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-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@H](C)c5cc(F)cc(F)c5F)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C29H27F6N5O2/c1-15-14-38(17(3)21-11-19(30)12-23(31)24(21)32)9-10-39(15)28(41)22-13-36-40-26(29(33,34)35)16(2)25(37-27(22)40)18-5-7-20(42-4)8-6-18/h5-8,11-13,15,17H,9-10,14H2,1-4H3/t15-,17-/m1/s1
InChIKeySAFABLGYIKESNO-NVXWUHKLSA-N
XLogP6.06
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 ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]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-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]piperazin-1-yl]methanone (CID 25028692) is [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]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-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]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-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]piperazin-1-yl]methanone is COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](C)c5cc(F)cc(F)c5F)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-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is SAFABLGYIKESNO-NVXWUHKLSA-N. The full InChI is InChI=1S/C29H27F6N5O2/c1-15-14-38(17(3)21-11-19(30)12-23(31)24(21)32)9-10-39(15)28(41)22-13-36-40-26(29(33,34)35)16(2)25(37-27(22)40)18-5-7-20(42-4)8-6-18/h5-8,11-13,15,17H,9-10,14H2,1-4H3/t15-,17-/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-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]piperazin-1-yl]methanone?
[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2R)-2-methyl-4-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 591.56 g/mol, XLogP of 6.06, 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-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25028692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).