6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile

C23H19F3N6O — CID 170737149

IUPAC6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile
SMILESCC1CC(c2cccc(-n3cc(C(F)(F)F)c4c(C#N)c[nH]c4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C23H19F3N6O/c1-13-7-22(8-13,21-30-29-12-31(21)2)15-4-3-5-16(6-15)32-11-17(23(24,25)26)18-14(9-27)10-28-19(18)20(32)33/h3-6,10-13,28H,7-8H2,1-2H3
InChIKeyHIPKIDMQYTUOBP-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.05
Rot. Bonds3

About 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile

6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile (PubChem CID 170737149) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile
PubChem CID170737149
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile
SMILESCC1CC(c2cccc(-n3cc(C(F)(F)F)c4c(C#N)c[nH]c4c3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C23H19F3N6O/c1-13-7-22(8-13,21-30-29-12-31(21)2)15-4-3-5-16(6-15)32-11-17(23(24,25)26)18-14(9-27)10-28-19(18)20(32)33/h3-6,10-13,28H,7-8H2,1-2H3
InChIKeyHIPKIDMQYTUOBP-UHFFFAOYSA-N
XLogP4.05
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile (CID 170737149) is 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile is CC1CC(c2cccc(-n3cc(C(F)(F)F)c4c(C#N)c[nH]c4c3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile?
The InChIKey is HIPKIDMQYTUOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c1-13-7-22(8-13,21-30-29-12-31(21)2)15-4-3-5-16(6-15)32-11-17(23(24,25)26)18-14(9-27)10-28-19(18)20(32)33/h3-6,10-13,28H,7-8H2,1-2H3.
What are the key properties of 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile?
6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile has a molecular weight of 452.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-oxo-4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 170737149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).