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

C26H21ClF5N5O2 — CID 19441715

IUPAC[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5cccc(F)c5F)CC4)c(Cl)c3n2)c1
InChIInChI=1S/C26H21ClF5N5O2/c1-39-17-6-2-4-15(12-17)19-13-20(26(30,31)32)37-24(33-19)21(27)23(34-37)25(38)36-10-8-35(9-11-36)14-16-5-3-7-18(28)22(16)29/h2-7,12-13H,8-11,14H2,1H3
InChIKeyNYCPKRJIHCPZPX-UHFFFAOYSA-N
MW565.93 g/mol
LogP5.31
Rot. Bonds5

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

[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19441715) has the molecular formula C26H21ClF5N5O2 and a molecular weight of 565.93 g/mol. Its IUPAC name is [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19441715
Molecular FormulaC26H21ClF5N5O2
Molecular Weight565.93 g/mol
Exact Mass565.13
IUPAC Name[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5cccc(F)c5F)CC4)c(Cl)c3n2)c1
InChIInChI=1S/C26H21ClF5N5O2/c1-39-17-6-2-4-15(12-17)19-13-20(26(30,31)32)37-24(33-19)21(27)23(34-37)25(38)36-10-8-35(9-11-36)14-16-5-3-7-18(28)22(16)29/h2-7,12-13H,8-11,14H2,1H3
InChIKeyNYCPKRJIHCPZPX-UHFFFAOYSA-N
XLogP5.31
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.93
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[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-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327405
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
3-chloro-N-cyclopropyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464292
3-chloro-5-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464350
3-chloro-N-(2-hydroxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464255
[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295314
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1367001
(4-benzylpiperazin-1-yl)-[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 19289289

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [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) is [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone is COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(Cc5cccc(F)c5F)CC4)c(Cl)c3n2)c1.
What is the InChIKey of [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is NYCPKRJIHCPZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF5N5O2/c1-39-17-6-2-4-15(12-17)19-13-20(26(30,31)32)37-24(33-19)21(27)23(34-37)25(38)36-10-8-35(9-11-36)14-16-5-3-7-18(28)22(16)29/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 565.93 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19441715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).