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

C21H14F3N5O — CID 25204403

IUPAC1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCc4ccccn4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)13-5-6-19(15(8-13)21(22,23)24)30-11-14-4-2-3-7-26-14/h2-9,12H,11H2,1H3
InChIKeyWBECLMOTYUIPIS-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.50
Rot. Bonds4

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

1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 25204403) has the molecular formula C21H14F3N5O and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID25204403
Molecular FormulaC21H14F3N5O
Molecular Weight409.37 g/mol
Exact Mass409.12
IUPAC Name1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCc4ccccn4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)13-5-6-19(15(8-13)21(22,23)24)30-11-14-4-2-3-7-26-14/h2-9,12H,11H2,1H3
InChIKeyWBECLMOTYUIPIS-UHFFFAOYSA-N
XLogP4.50
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 25204403) is 1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCc4ccccn4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is WBECLMOTYUIPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)13-5-6-19(15(8-13)21(22,23)24)30-11-14-4-2-3-7-26-14/h2-9,12H,11H2,1H3.
What are the key properties of 1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 409.37 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 25204403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).