2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide

C28H26F2N6O3 — CID 156855063

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 156855063) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide
• PubChem CID: 156855063
• Molecular Formula: C28H26F2N6O3
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide
• SMILES: CCc1c(C(O)(c2ccccc2F)c2ccccc2F)nc2cc(OC)c(C(=O)Nc3ncn(CC)n3)cn12
• InChI: InChI=1S/C28H26F2N6O3/c1-4-22-25(28(38,18-10-6-8-12-20(18)29)19-11-7-9-13-21(19)30)32-24-14-23(39-3)17(15-36(22)24)26(37)33-27-31-16-35(5-2)34-27/h6-16,38H,4-5H2,1-3H3,(H,33,34,37)
• InChIKey: QBKHXHMCVROROA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 106.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide?

The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide (CID 156855063) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide.

What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide?

The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide is CCc1c(C(O)(c2ccccc2F)c2ccccc2F)nc2cc(OC)c(C(=O)Nc3ncn(CC)n3)cn12.

What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide?

The InChIKey is QBKHXHMCVROROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-4-22-25(28(38,18-10-6-8-12-20(18)29)19-11-7-9-13-21(19)30)32-24-14-23(39-3)17(15-36(22)24)26(37)33-27-31-16-35(5-2)34-27/h6-16,38H,4-5H2,1-3H3,(H,33,34,37).

What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide?

2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 532.55 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-7-methoxyimidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 156855063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).