N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C23H14F4N4O2 — CID 176618763

IUPACN-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ccccc1C1NC(=O)c2c(C#N)ncc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C23H14F4N4O2/c1-11-4-2-3-5-15(11)20-18-17(10-29-16(9-28)19(18)22(33)31-20)30-21(32)12-6-13(23(25,26)27)8-14(24)7-12/h2-8,10,20H,1H3,(H,30,32)(H,31,33)
InChIKeyBDDGHNJTFYPFKZ-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.50
Rot. Bonds3

About N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176618763) has the molecular formula C23H14F4N4O2 and a molecular weight of 454.38 g/mol. Its IUPAC name is N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176618763
Molecular FormulaC23H14F4N4O2
Molecular Weight454.38 g/mol
Exact Mass454.11
IUPAC NameN-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ccccc1C1NC(=O)c2c(C#N)ncc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C23H14F4N4O2/c1-11-4-2-3-5-15(11)20-18-17(10-29-16(9-28)19(18)22(33)31-20)30-21(32)12-6-13(23(25,26)27)8-14(24)7-12/h2-8,10,20H,1H3,(H,30,32)(H,31,33)
InChIKeyBDDGHNJTFYPFKZ-UHFFFAOYSA-N
XLogP4.50
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-[4-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide
CID 166822308
N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619698
3-fluoro-N-[6-(hydroxymethyl)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 166822459
3-fluoro-N-[6-(fluoromethyl)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
CID 166821630
ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide
CID 170750107
N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750966
N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620070
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822093
N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750046
N-[1-(2-chlorophenyl)-6-methoxy-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822260
3-bromo-5-fluoro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]benzamide
CID 166821596
N-[(6S)-6-(2-chloro-5-fluorophenyl)-1,3-diethyl-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177200941

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176618763) is N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1ccccc1C1NC(=O)c2c(C#N)ncc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21.
What is the InChIKey of N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is BDDGHNJTFYPFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N4O2/c1-11-4-2-3-5-15(11)20-18-17(10-29-16(9-28)19(18)22(33)31-20)30-21(32)12-6-13(23(25,26)27)8-14(24)7-12/h2-8,10,20H,1H3,(H,30,32)(H,31,33).
What are the key properties of N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 454.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(2-methylphenyl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176618763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).