1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone

C29H28Cl2F3N7O2 — CID 56836951

About 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone

1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone (PubChem CID 56836951) has the molecular formula C29H28Cl2F3N7O2 and a molecular weight of 634.49 g/mol. Its IUPAC name is 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone
• PubChem CID: 56836951
• Molecular Formula: C29H28Cl2F3N7O2
• Molecular Weight: 634.49 g/mol
• Exact Mass: 633.16
• IUPAC Name: 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone
• SMILES: O=C(CNc1c(-c2ccc(N3CCOCC3)cc2)nc2cccc(C(F)(F)F)n12)N1CCN(c2c(Cl)cncc2Cl)CC1
• InChI: InChI=1S/C29H28Cl2F3N7O2/c30-21-16-35-17-22(31)27(21)40-10-8-39(9-11-40)25(42)18-36-28-26(37-24-3-1-2-23(41(24)28)29(32,33)34)19-4-6-20(7-5-19)38-12-14-43-15-13-38/h1-7,16-17,36H,8-15,18H2
• InChIKey: PQTIHSUEDSLKQM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 78.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone?

The IUPAC name of 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone (CID 56836951) is 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone.

What is the SMILES notation for 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone?

The canonical SMILES for 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone is O=C(CNc1c(-c2ccc(N3CCOCC3)cc2)nc2cccc(C(F)(F)F)n12)N1CCN(c2c(Cl)cncc2Cl)CC1.

What is the InChIKey of 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone?

The InChIKey is PQTIHSUEDSLKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2F3N7O2/c30-21-16-35-17-22(31)27(21)40-10-8-39(9-11-40)25(42)18-36-28-26(37-24-3-1-2-23(41(24)28)29(32,33)34)19-4-6-20(7-5-19)38-12-14-43-15-13-38/h1-7,16-17,36H,8-15,18H2.

What are the key properties of 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone?

1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone has a molecular weight of 634.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]-2-[[2-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]amino]ethanone is sourced from PubChem (CID 56836951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).