1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

C22H22F3N5O — CID 25204268

IUPAC1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C22H22F3N5O/c1-29-14-27-21-18(13-26)28-17(12-19(21)29)15-5-6-20(16(11-15)22(23,24)25)31-10-4-9-30-7-2-3-8-30/h5-6,11-12,14H,2-4,7-10H2,1H3
InChIKeyPRKCPVVVFQOIRM-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.39
Rot. Bonds6

About 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 25204268) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID25204268
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C22H22F3N5O/c1-29-14-27-21-18(13-26)28-17(12-19(21)29)15-5-6-20(16(11-15)22(23,24)25)31-10-4-9-30-7-2-3-8-30/h5-6,11-12,14H,2-4,7-10H2,1H3
InChIKeyPRKCPVVVFQOIRM-UHFFFAOYSA-N
XLogP4.39
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 25204268) is 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCCC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is PRKCPVVVFQOIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-29-14-27-21-18(13-26)28-17(12-19(21)29)15-5-6-20(16(11-15)22(23,24)25)31-10-4-9-30-7-2-3-8-30/h5-6,11-12,14H,2-4,7-10H2,1H3.
What are the key properties of 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 429.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-(3-pyrrolidin-1-ylpropoxy)-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 25204268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).