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

C24H20F6N6O4 — CID 51040336

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

3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (PubChem CID 51040336) has the molecular formula C24H20F6N6O4 and a molecular weight of 570.45 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.

Molecular Properties

• Compound Name: 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
• PubChem CID: 51040336
• Molecular Formula: C24H20F6N6O4
• Molecular Weight: 570.45 g/mol
• Exact Mass: 570.15
• IUPAC Name: 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
• SMILES: CCC(O)(c1cn(Cc2ccn3c(-c4ccc(OC)nc4)c(C(N)=O)c(C(=O)C(F)(F)F)c3c2)nn1)C(F)(F)F
• InChI: InChI=1S/C24H20F6N6O4/c1-3-22(39,24(28,29)30)15-11-35(34-33-15)10-12-6-7-36-14(8-12)17(20(37)23(25,26)27)18(21(31)38)19(36)13-4-5-16(40-2)32-9-13/h4-9,11,39H,3,10H2,1-2H3,(H2,31,38)
• InChIKey: GQVGDCWISAWCNV-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 137.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?

The IUPAC name of 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (CID 51040336) is 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.

What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?

The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is CCC(O)(c1cn(Cc2ccn3c(-c4ccc(OC)nc4)c(C(N)=O)c(C(=O)C(F)(F)F)c3c2)nn1)C(F)(F)F.

What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?

The InChIKey is GQVGDCWISAWCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N6O4/c1-3-22(39,24(28,29)30)15-11-35(34-33-15)10-12-6-7-36-14(8-12)17(20(37)23(25,26)27)18(21(31)38)19(36)13-4-5-16(40-2)32-9-13/h4-9,11,39H,3,10H2,1-2H3,(H2,31,38).

What are the key properties of 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?

3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide has a molecular weight of 570.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methoxy-3-pyridinyl)-1-(2,2,2-trifluoroacetyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is sourced from PubChem (CID 51040336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).