[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

C25H20ClF4N5O — CID 134320514

IUPAC[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESCN(c1c(F)cccc1Cl)c1cc(-c2cc(F)c(F)c(F)c2)nc2cc(C(=O)N3CCCCC3)nn12
InChIInChI=1S/C25H20ClF4N5O/c1-33(24-15(26)6-5-7-16(24)27)22-13-19(14-10-17(28)23(30)18(29)11-14)31-21-12-20(32-35(21)22)25(36)34-8-3-2-4-9-34/h5-7,10-13H,2-4,8-9H2,1H3
InChIKeyBWFOYLJCAPOMCL-UHFFFAOYSA-N
MW517.91 g/mol
LogP6.00
Rot. Bonds4

About [7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone

[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 134320514) has the molecular formula C25H20ClF4N5O and a molecular weight of 517.91 g/mol. Its IUPAC name is [7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
PubChem CID134320514
Molecular FormulaC25H20ClF4N5O
Molecular Weight517.91 g/mol
Exact Mass517.13
IUPAC Name[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
SMILESCN(c1c(F)cccc1Cl)c1cc(-c2cc(F)c(F)c(F)c2)nc2cc(C(=O)N3CCCCC3)nn12
InChIInChI=1S/C25H20ClF4N5O/c1-33(24-15(26)6-5-7-16(24)27)22-13-19(14-10-17(28)23(30)18(29)11-14)31-21-12-20(32-35(21)22)25(36)34-8-3-2-4-9-34/h5-7,10-13H,2-4,8-9H2,1H3
InChIKeyBWFOYLJCAPOMCL-UHFFFAOYSA-N
XLogP6.00
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.91
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-1-[5-(4-chloro-3,5-difluorophenyl)-7-(2-chloro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
CID 134280552
[7-(dimethylamino)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135300332
acetic acid;[5-(4-chloro-3,5-difluorophenyl)-7-[propan-2-yl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;ethane
CID 142297811
2-[(3R,4S)-1-[5-(3,5-difluoro-4-methylphenyl)-7-(2-fluoro-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid
CID 159410843
ethane;ethyl 7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 142297765
methyl (3R)-3-[[7-(2-fluoro-6-methoxy-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]butanoate
CID 134294321
[5-(4,4-dimethylcyclohexyl)-7-(N,2,6-trimethylanilino)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 134320702
azepan-1-yl-(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 744096
2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetic acid;ethyl 2-[(3R,4S)-1-[7-(2-chloro-N,6-dimethylanilino)-5-(4-chloro-3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-methoxypiperidin-4-yl]acetate;iodomethane
CID 159420553
ethyl 5-chloro-7-(2-methoxy-N,6-dimethylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5-chloro-7-(2-methoxy-6-methylanilino)pyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-2-carboxylate;ethyl 7-(2-methoxy-N,6-dimethylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate;7-(2-methoxy-N,6-dimethylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 160731163
7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 134280740
[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

Frequently Asked Questions

What is the IUPAC name of [7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone (CID 134320514) is [7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is CN(c1c(F)cccc1Cl)c1cc(-c2cc(F)c(F)c(F)c2)nc2cc(C(=O)N3CCCCC3)nn12.
What is the InChIKey of [7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is BWFOYLJCAPOMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O/c1-33(24-15(26)6-5-7-16(24)27)22-13-19(14-10-17(28)23(30)18(29)11-14)31-21-12-20(32-35(21)22)25(36)34-8-3-2-4-9-34/h5-7,10-13H,2-4,8-9H2,1H3.
What are the key properties of [7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone?
[7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 517.91 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chloro-6-fluoro-N-methylanilino)-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 134320514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).