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

C22H21F3N6O3 — CID 51042051

IUPAC1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(OC)nc4)c(C(N)=O)cn3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H21F3N6O3/c1-3-21(33,22(23,24)25)17-12-31(29-28-17)10-13-4-6-16-19(14-5-7-18(34-2)27-8-14)15(20(26)32)11-30(16)9-13/h4-9,11-12,33H,3,10H2,1-2H3,(H2,26,32)
InChIKeyCPUBSDWVDMZDHQ-UHFFFAOYSA-N
MW474.44 g/mol
LogP2.91
Rot. Bonds7

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

1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (PubChem CID 51042051) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.

Molecular Properties

Compound Name1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
PubChem CID51042051
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(OC)nc4)c(C(N)=O)cn3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H21F3N6O3/c1-3-21(33,22(23,24)25)17-12-31(29-28-17)10-13-4-6-16-19(14-5-7-18(34-2)27-8-14)15(20(26)32)11-30(16)9-13/h4-9,11-12,33H,3,10H2,1-2H3,(H2,26,32)
InChIKeyCPUBSDWVDMZDHQ-UHFFFAOYSA-N
XLogP2.91
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The IUPAC name of 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (CID 51042051) is 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.
What is the SMILES notation for 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The canonical SMILES for 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is CCC(O)(c1cn(Cc2ccc3c(-c4ccc(OC)nc4)c(C(N)=O)cn3c2)nn1)C(F)(F)F.
What is the InChIKey of 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The InChIKey is CPUBSDWVDMZDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-3-21(33,22(23,24)25)17-12-31(29-28-17)10-13-4-6-16-19(14-5-7-18(34-2)27-8-14)15(20(26)32)11-30(16)9-13/h4-9,11-12,33H,3,10H2,1-2H3,(H2,26,32).
What are the key properties of 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-pyridinyl)-6-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is sourced from PubChem (CID 51042051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).