3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile

C22H19F3N6O2 — CID 51040339

IUPAC3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(OC)nc4)c(C#N)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H19F3N6O2/c1-3-21(32,22(23,24)25)18-13-30(29-28-18)12-14-6-7-31-17(8-14)9-16(10-26)20(31)15-4-5-19(33-2)27-11-15/h4-9,11,13,32H,3,12H2,1-2H3
InChIKeyGFKLYVDKZRRNIF-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.68
Rot. Bonds6

About 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile

3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile (PubChem CID 51040339) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile
PubChem CID51040339
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(OC)nc4)c(C#N)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H19F3N6O2/c1-3-21(32,22(23,24)25)18-13-30(29-28-18)12-14-6-7-31-17(8-14)9-16(10-26)20(31)15-4-5-19(33-2)27-11-15/h4-9,11,13,32H,3,12H2,1-2H3
InChIKeyGFKLYVDKZRRNIF-UHFFFAOYSA-N
XLogP3.68
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile (CID 51040339) is 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile is CCC(O)(c1cn(Cc2ccn3c(-c4ccc(OC)nc4)c(C#N)cc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile?
The InChIKey is GFKLYVDKZRRNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-3-21(32,22(23,24)25)18-13-30(29-28-18)12-14-6-7-31-17(8-14)9-16(10-26)20(31)15-4-5-19(33-2)27-11-15/h4-9,11,13,32H,3,12H2,1-2H3.
What are the key properties of 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile?
3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile has a molecular weight of 456.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile is sourced from PubChem (CID 51040339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).