1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone

C26H26F3N5O3 — CID 167435289

About 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone

1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone (PubChem CID 167435289) has the molecular formula C26H26F3N5O3 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone
• PubChem CID: 167435289
• Molecular Formula: C26H26F3N5O3
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone
• SMILES: COc1cc2c(cc1OC1CCN(C(C)=O)C1)c(N[C@H](C)c1cccc(C(F)F)c1F)nc1nccn12
• InChI: InChI=1S/C26H26F3N5O3/c1-14(17-5-4-6-18(23(17)27)24(28)29)31-25-19-11-22(37-16-7-9-33(13-16)15(2)35)21(36-3)12-20(19)34-10-8-30-26(34)32-25/h4-6,8,10-12,14,16,24H,7,9,13H2,1-3H3,(H,30,31,32)/t14-,16?/m1/s1
• InChIKey: HUAGZSFJUTZGNB-IURRXHLWSA-N
• XLogP: 5.14
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone (CID 167435289) is 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone is COc1cc2c(cc1OC1CCN(C(C)=O)C1)c(N[C@H](C)c1cccc(C(F)F)c1F)nc1nccn12.

What is the InChIKey of 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone?

The InChIKey is HUAGZSFJUTZGNB-IURRXHLWSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-14(17-5-4-6-18(23(17)27)24(28)29)31-25-19-11-22(37-16-7-9-33(13-16)15(2)35)21(36-3)12-20(19)34-10-8-30-26(34)32-25/h4-6,8,10-12,14,16,24H,7,9,13H2,1-3H3,(H,30,31,32)/t14-,16?/m1/s1.

What are the key properties of 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone?

1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone has a molecular weight of 513.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167435289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).