5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide

C21H15F3N6O — CID 167627369

IUPAC5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide
SMILESCc1c(C#N)cnc(C(=O)Nc2ccc3c(c2)C(c2cnn(C(F)(F)F)c2)=NC3)c1C
InChIInChI=1S/C21H15F3N6O/c1-11-12(2)18(26-8-14(11)6-25)20(31)29-16-4-3-13-7-27-19(17(13)5-16)15-9-28-30(10-15)21(22,23)24/h3-5,8-10H,7H2,1-2H3,(H,29,31)
InChIKeyNHLXCQKQNDJAKC-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.85
Rot. Bonds3

About 5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide

5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide (PubChem CID 167627369) has the molecular formula C21H15F3N6O and a molecular weight of 424.39 g/mol. Its IUPAC name is 5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide
PubChem CID167627369
Molecular FormulaC21H15F3N6O
Molecular Weight424.39 g/mol
Exact Mass424.13
IUPAC Name5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide
SMILESCc1c(C#N)cnc(C(=O)Nc2ccc3c(c2)C(c2cnn(C(F)(F)F)c2)=NC3)c1C
InChIInChI=1S/C21H15F3N6O/c1-11-12(2)18(26-8-14(11)6-25)20(31)29-16-4-3-13-7-27-19(17(13)5-16)15-9-28-30(10-15)21(22,23)24/h3-5,8-10H,7H2,1-2H3,(H,29,31)
InChIKeyNHLXCQKQNDJAKC-UHFFFAOYSA-N
XLogP3.85
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyano-3,4-dimethyl-N-[3-[(E)-3,3,3-trifluoroprop-1-enyl]-1H-isoindol-5-yl]pyridine-2-carboxamide
CID 167683172
5-cyano-N-[3-[(E)-2-cyclopropylethenyl]-1H-isoindol-5-yl]-3,4-dimethylpyridine-2-carboxamide
CID 167611840
4-chloro-5-cyano-3-methyl-N-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide
CID 167691136
5-cyano-N-[3-(3-cyanophenyl)-1H-isoindol-5-yl]-3-methylpyridine-2-carboxamide
CID 167578708
5-cyano-N-[3-(3-methoxyphenyl)-1H-isoindol-5-yl]-3-methylpyridine-2-carboxamide
CID 167662281
5-cyano-N-[3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]-1H-isoindol-5-yl]-3-methylpyridine-2-carboxamide
CID 167549456
N-[3-(5-chlorothiophen-2-yl)-1H-isoindol-5-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 167641552
3-cyano-2-fluoro-N-[3-(furan-3-yl)-1H-isoindol-5-yl]benzamide
CID 167572344
3-cyano-2,6-difluoro-N-[3-(furan-3-yl)-1H-isoindol-5-yl]benzamide
CID 167625204
3-cyano-N-[3-(furan-3-yl)-1H-isoindol-5-yl]-4-methyl-1H-pyrazole-5-carboxamide
CID 167537423
2-chloro-3-cyano-N-[3-(furan-3-yl)-1H-isoindol-5-yl]benzamide
CID 167542109
N-[3-(furan-3-yl)-1H-isoindol-5-yl]-1,4,6-trimethylindazole-5-carboxamide
CID 164984999

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide?
The IUPAC name of 5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide (CID 167627369) is 5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide is Cc1c(C#N)cnc(C(=O)Nc2ccc3c(c2)C(c2cnn(C(F)(F)F)c2)=NC3)c1C.
What is the InChIKey of 5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide?
The InChIKey is NHLXCQKQNDJAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O/c1-11-12(2)18(26-8-14(11)6-25)20(31)29-16-4-3-13-7-27-19(17(13)5-16)15-9-28-30(10-15)21(22,23)24/h3-5,8-10H,7H2,1-2H3,(H,29,31).
What are the key properties of 5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide?
5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide has a molecular weight of 424.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3,4-dimethyl-N-[3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-isoindol-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 167627369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).