ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate

C31H31F3N4O4 — CID 164568070

About ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate

ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 164568070) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
• PubChem CID: 164568070
• Molecular Formula: C31H31F3N4O4
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.23
• IUPAC Name: ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
• SMILES: CCOC(=O)c1cc2nc(C3CCC(COCc4ccccc4)CC3)cn2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C31H31F3N4O4/c1-2-42-30(40)23-15-28-36-25(22-13-11-21(12-14-22)19-41-18-20-7-4-3-5-8-20)16-38(28)17-26(23)37-29(39)24-9-6-10-27(35-24)31(32,33)34/h3-10,15-17,21-22H,2,11-14,18-19H2,1H3,(H,37,39)
• InChIKey: FWFOTHZOTMUPKT-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?

The IUPAC name of ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate (CID 164568070) is ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate.

What is the SMILES notation for ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?

The canonical SMILES for ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate is CCOC(=O)c1cc2nc(C3CCC(COCc4ccccc4)CC3)cn2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?

The InChIKey is FWFOTHZOTMUPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c1-2-42-30(40)23-15-28-36-25(22-13-11-21(12-14-22)19-41-18-20-7-4-3-5-8-20)16-38(28)17-26(23)37-29(39)24-9-6-10-27(35-24)31(32,33)34/h3-10,15-17,21-22H,2,11-14,18-19H2,1H3,(H,37,39).

What are the key properties of ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?

ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 580.61 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(phenylmethoxymethyl)cyclohexyl]-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 164568070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).