N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide

C23H13ClF7N5O — CID 167512051

IUPACN-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2cnn(C(F)F)c2)cnc1Nc1cc(F)ccc1Cl)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H13ClF7N5O/c24-17-2-1-15(25)7-18(17)34-20-19(5-12(8-32-20)13-9-33-36(10-13)22(27)28)35-21(37)11-3-14(23(29,30)31)6-16(26)4-11/h1-10,22H,(H,32,34)(H,35,37)
InChIKeyKZNSLXQLOZGCQY-UHFFFAOYSA-N
MW543.83 g/mol
LogP7.29
Rot. Bonds6

About N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 167512051) has the molecular formula C23H13ClF7N5O and a molecular weight of 543.83 g/mol. Its IUPAC name is N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID167512051
Molecular FormulaC23H13ClF7N5O
Molecular Weight543.83 g/mol
Exact Mass543.07
IUPAC NameN-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2cnn(C(F)F)c2)cnc1Nc1cc(F)ccc1Cl)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H13ClF7N5O/c24-17-2-1-15(25)7-18(17)34-20-19(5-12(8-32-20)13-9-33-36(10-13)22(27)28)35-21(37)11-3-14(23(29,30)31)6-16(26)4-11/h1-10,22H,(H,32,34)(H,35,37)
InChIKeyKZNSLXQLOZGCQY-UHFFFAOYSA-N
XLogP7.29
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.83
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822080
3-fluoro-N-[2-(2-methylanilino)-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 167512016
methyl 5-(2-chloro-5-fluoroanilino)-6-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
CID 167512587
N-[(3S)-6-(2-aminopyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821663
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)-N-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 167512259
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[5-cyano-1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822825
4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-N-methylpyrazole-1-carboxamide
CID 166821830
N-[6-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821610
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619115
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(3-cyano-8-fluoroimidazo[1,2-a]pyridin-6-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619185
5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-6-[(2-methyl-4-pyridinyl)amino]pyridine-3-carboxamide
CID 167512571
N-(5-benzamido-6-chloro-3-pyridinyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 174537026

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 167512051) is N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2cnn(C(F)F)c2)cnc1Nc1cc(F)ccc1Cl)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KZNSLXQLOZGCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF7N5O/c24-17-2-1-15(25)7-18(17)34-20-19(5-12(8-32-20)13-9-33-36(10-13)22(27)28)35-21(37)11-3-14(23(29,30)31)6-16(26)4-11/h1-10,22H,(H,32,34)(H,35,37).
What are the key properties of N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 543.83 g/mol, XLogP of 7.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5-fluoroanilino)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167512051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).