[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C29H22ClF4N5O — CID 19329488

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C29H22ClF4N5O/c30-22-6-3-7-23(31)21(22)17-37-10-12-38(13-11-37)28(40)25-16-27-35-24(15-26(29(32,33)34)39(27)36-25)20-9-8-18-4-1-2-5-19(18)14-20/h1-9,14-16H,10-13,17H2
InChIKeyAGPUQUHCWWXSQD-UHFFFAOYSA-N
MW567.97 g/mol
LogP6.32
Rot. Bonds4

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 19329488) has the molecular formula C29H22ClF4N5O and a molecular weight of 567.97 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID19329488
Molecular FormulaC29H22ClF4N5O
Molecular Weight567.97 g/mol
Exact Mass567.14
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C29H22ClF4N5O/c30-22-6-3-7-23(31)21(22)17-37-10-12-38(13-11-37)28(40)25-16-27-35-24(15-26(29(32,33)34)39(27)36-25)20-9-8-18-4-1-2-5-19(18)14-20/h1-9,14-16H,10-13,17H2
InChIKeyAGPUQUHCWWXSQD-UHFFFAOYSA-N
XLogP6.32
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.97
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19294980
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19287409
[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19441606
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19297284
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441726
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327292
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441424
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19297003
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19441498
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19410585
[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19331791
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 19329488) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is AGPUQUHCWWXSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF4N5O/c30-22-6-3-7-23(31)21(22)17-37-10-12-38(13-11-37)28(40)25-16-27-35-24(15-26(29(32,33)34)39(27)36-25)20-9-8-18-4-1-2-5-19(18)14-20/h1-9,14-16H,10-13,17H2.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 567.97 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[5-naphthalen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 19329488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).