6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

C22H17F3N6O — CID 58938119

IUPAC6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCOc1ccc(-c2cc3[nH]c(CNc4cccnc4)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N6O/c1-2-32-19-6-5-13(8-15(19)22(23,24)25)16-9-17-21(18(10-26)29-16)31-20(30-17)12-28-14-4-3-7-27-11-14/h3-9,11,28H,2,12H2,1H3,(H,30,31)
InChIKeyLYFXVSLAYGMIKQ-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.92
Rot. Bonds6

About 6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 58938119) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID58938119
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCOc1ccc(-c2cc3[nH]c(CNc4cccnc4)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N6O/c1-2-32-19-6-5-13(8-15(19)22(23,24)25)16-9-17-21(18(10-26)29-16)31-20(30-17)12-28-14-4-3-7-27-11-14/h3-9,11,28H,2,12H2,1H3,(H,30,31)
InChIKeyLYFXVSLAYGMIKQ-UHFFFAOYSA-N
XLogP4.92
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (CID 58938119) is 6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is CCOc1ccc(-c2cc3[nH]c(CNc4cccnc4)nc3c(C#N)n2)cc1C(F)(F)F.
What is the InChIKey of 6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is LYFXVSLAYGMIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-2-32-19-6-5-13(8-15(19)22(23,24)25)16-9-17-21(18(10-26)29-16)31-20(30-17)12-28-14-4-3-7-27-11-14/h3-9,11,28H,2,12H2,1H3,(H,30,31).
What are the key properties of 6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 438.41 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(pyridin-3-ylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 58938119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).