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

C22H19F3N6O — CID 51040551

IUPAC3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(C)nc4)c(C#N)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H19F3N6O/c1-3-21(32,22(23,24)25)19-13-30(29-28-19)12-15-6-7-31-18(8-15)9-17(10-26)20(31)16-5-4-14(2)27-11-16/h4-9,11,13,32H,3,12H2,1-2H3
InChIKeySLJURXPBTRNFES-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.98
Rot. Bonds5

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

3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile (PubChem CID 51040551) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile.

Molecular Properties

Compound Name3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile
PubChem CID51040551
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(C)nc4)c(C#N)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H19F3N6O/c1-3-21(32,22(23,24)25)19-13-30(29-28-19)12-15-6-7-31-18(8-15)9-17(10-26)20(31)16-5-4-14(2)27-11-16/h4-9,11,13,32H,3,12H2,1-2H3
InChIKeySLJURXPBTRNFES-UHFFFAOYSA-N
XLogP3.98
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-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-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile (CID 51040551) is 3-(6-methyl-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-methyl-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-methyl-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(C)nc4)c(C#N)cc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile?
The InChIKey is SLJURXPBTRNFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-3-21(32,22(23,24)25)19-13-30(29-28-19)12-15-6-7-31-18(8-15)9-17(10-26)20(31)16-5-4-14(2)27-11-16/h4-9,11,13,32H,3,12H2,1-2H3.
What are the key properties of 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile?
3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile has a molecular weight of 440.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carbonitrile is sourced from PubChem (CID 51040551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).