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

C26H21Cl2F4N5O2 — CID 19441726

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5c(F)cccc5Cl)CC4)c(Cl)c3n2)c1
InChIInChI=1S/C26H21Cl2F4N5O2/c1-39-16-5-2-4-15(12-16)20-13-21(26(30,31)32)37-24(33-20)22(28)23(34-37)25(38)36-10-8-35(9-11-36)14-17-18(27)6-3-7-19(17)29/h2-7,12-13H,8-11,14H2,1H3
InChIKeyPZYIDRQGYRRSQF-UHFFFAOYSA-N
MW582.39 g/mol
LogP5.83
Rot. Bonds5

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

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 19441726) has the molecular formula C26H21Cl2F4N5O2 and a molecular weight of 582.39 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID19441726
Molecular FormulaC26H21Cl2F4N5O2
Molecular Weight582.39 g/mol
Exact Mass581.10
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5c(F)cccc5Cl)CC4)c(Cl)c3n2)c1
InChIInChI=1S/C26H21Cl2F4N5O2/c1-39-16-5-2-4-15(12-16)20-13-21(26(30,31)32)37-24(33-20)22(28)23(34-37)25(38)36-10-8-35(9-11-36)14-17-18(27)6-3-7-19(17)29/h2-7,12-13H,8-11,14H2,1H3
InChIKeyPZYIDRQGYRRSQF-UHFFFAOYSA-N
XLogP5.83
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.39
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19441715
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441722
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441720
3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464526
N-butyl-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464528
[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
3-chloro-N-cyclopropyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464292
[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327405
3-chloro-N-(2-hydroxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464255
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1113830
3-chloro-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464497
3-chloro-5-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464350

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [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) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-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]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5c(F)cccc5Cl)CC4)c(Cl)c3n2)c1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is PZYIDRQGYRRSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F4N5O2/c1-39-16-5-2-4-15(12-16)20-13-21(26(30,31)32)37-24(33-20)22(28)23(34-37)25(38)36-10-8-35(9-11-36)14-17-18(27)6-3-7-19(17)29/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 582.39 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 19441726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).