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

C22H20F3N5O4 — CID 67036432

IUPAC3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(OC)nc4)c(C(=O)O)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H20F3N5O4/c1-3-21(33,22(23,24)25)17-12-29(28-27-17)11-13-6-7-30-15(8-13)9-16(20(31)32)19(30)14-4-5-18(34-2)26-10-14/h4-10,12,33H,3,11H2,1-2H3,(H,31,32)
InChIKeyDWXURMZEGFRNSZ-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.51
Rot. Bonds7

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

3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid (PubChem CID 67036432) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 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-carboxylic acid.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid
PubChem CID67036432
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Name3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(OC)nc4)c(C(=O)O)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H20F3N5O4/c1-3-21(33,22(23,24)25)17-12-29(28-27-17)11-13-6-7-30-15(8-13)9-16(20(31)32)19(30)14-4-5-18(34-2)26-10-14/h4-10,12,33H,3,11H2,1-2H3,(H,31,32)
InChIKeyDWXURMZEGFRNSZ-UHFFFAOYSA-N
XLogP3.51
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-carboxylic acid?
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-carboxylic acid (CID 67036432) is 3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid is CCC(O)(c1cn(Cc2ccn3c(-c4ccc(OC)nc4)c(C(=O)O)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-carboxylic acid?
The InChIKey is DWXURMZEGFRNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-3-21(33,22(23,24)25)17-12-29(28-27-17)11-13-6-7-30-15(8-13)9-16(20(31)32)19(30)14-4-5-18(34-2)26-10-14/h4-10,12,33H,3,11H2,1-2H3,(H,31,32).
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-carboxylic acid?
3-(6-methoxy-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylic acid has a molecular weight of 475.43 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 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-carboxylic acid is sourced from PubChem (CID 67036432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).