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

C23H21F4N5O3 — CID 51041852

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

ethyl 3-(6-fluoro-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (PubChem CID 51041852) has the molecular formula C23H21F4N5O3 and a molecular weight of 491.45 g/mol. Its IUPAC name is ethyl 3-(6-fluoro-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(6-fluoro-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
• PubChem CID: 51041852
• Molecular Formula: C23H21F4N5O3
• Molecular Weight: 491.45 g/mol
• Exact Mass: 491.16
• IUPAC Name: ethyl 3-(6-fluoro-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1ccc(F)nc1
• InChI: InChI=1S/C23H21F4N5O3/c1-3-22(34,23(25,26)27)18-13-31(30-29-18)12-14-7-8-32-16(9-14)10-17(21(33)35-4-2)20(32)15-5-6-19(24)28-11-15/h5-11,13,34H,3-4,12H2,1-2H3
• InChIKey: KIBROMWOGGIAOH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-(6-fluoro-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate (CID 51041852) is ethyl 3-(6-fluoro-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate.

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

The canonical SMILES for ethyl 3-(6-fluoro-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is CCOC(=O)c1cc2cc(Cn3cc(C(O)(CC)C(F)(F)F)nn3)ccn2c1-c1ccc(F)nc1.

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

The InChIKey is KIBROMWOGGIAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3/c1-3-22(34,23(25,26)27)18-13-31(30-29-18)12-14-7-8-32-16(9-14)10-17(21(33)35-4-2)20(32)15-5-6-19(24)28-11-15/h5-11,13,34H,3-4,12H2,1-2H3.

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

ethyl 3-(6-fluoro-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate has a molecular weight of 491.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(6-fluoro-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxylate is sourced from PubChem (CID 51041852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).