2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile

C21H12F5N5O — CID 118095153

IUPAC2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile
SMILESCc1nc2cc(F)c(F)cc2n1-c1cc(C#N)cc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H12F5N5O/c1-11-28-17-8-15(22)16(23)9-18(17)31(11)20-7-12(10-27)6-19(30-20)29-13-2-4-14(5-3-13)32-21(24,25)26/h2-9H,1H3,(H,29,30)
InChIKeyITLGMKHONHOPBW-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.52
Rot. Bonds4

About 2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile

2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile (PubChem CID 118095153) has the molecular formula C21H12F5N5O and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile
PubChem CID118095153
Molecular FormulaC21H12F5N5O
Molecular Weight445.35 g/mol
Exact Mass445.10
IUPAC Name2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile
SMILESCc1nc2cc(F)c(F)cc2n1-c1cc(C#N)cc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H12F5N5O/c1-11-28-17-8-15(22)16(23)9-18(17)31(11)20-7-12(10-27)6-19(30-20)29-13-2-4-14(5-3-13)32-21(24,25)26/h2-9H,1H3,(H,29,30)
InChIKeyITLGMKHONHOPBW-UHFFFAOYSA-N
XLogP5.52
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyridine-2,4-diamine
CID 118101514
2-N-(4-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)pyridine-2,4-diamine
CID 118101521
6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 73427235
N-(4-chloro-3-fluorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrazin-2-amine;2-N-[4-(difluoromethoxy)phenyl]-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)pyridine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethoxy)phenyl]pyridine-2,4-diamine;2-(3-fluoroanilino)-6-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)pyridine-4-carbonitrile;2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-6-(3-methoxyanilino)pyridine-4-carbonitrile
CID 159744803
2-(6-methoxy-2-methylimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile
CID 118095092
tert-butyl N-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]carbamate
CID 118094639
6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 118102090
6-(6-methoxy-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118095066
6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-3-fluoro-2-N-[4-(fluoromethyl)phenyl]pyridine-2,4-diamine
CID 122580349
4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 145171413
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122296700
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122297638

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile?
The IUPAC name of 2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile (CID 118095153) is 2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile?
The canonical SMILES for 2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile is Cc1nc2cc(F)c(F)cc2n1-c1cc(C#N)cc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile?
The InChIKey is ITLGMKHONHOPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5N5O/c1-11-28-17-8-15(22)16(23)9-18(17)31(11)20-7-12(10-27)6-19(30-20)29-13-2-4-14(5-3-13)32-21(24,25)26/h2-9H,1H3,(H,29,30).
What are the key properties of 2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile?
2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile has a molecular weight of 445.35 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethoxy)anilino]pyridine-4-carbonitrile is sourced from PubChem (CID 118095153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).