1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C22H27F6N5O3 — CID 164732527

About 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 164732527) has the molecular formula C22H27F6N5O3 and a molecular weight of 523.48 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 164732527
• Molecular Formula: C22H27F6N5O3
• Molecular Weight: 523.48 g/mol
• Exact Mass: 523.20
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2C(=O)c2cn3c(n2)CC(N2CC2)CC3)CC1
• InChI: InChI=1S/C22H27F6N5O3/c23-21(24,25)18(22(26,27)28)36-19(35)31-8-4-20(5-9-31)3-1-6-33(20)17(34)15-13-32-7-2-14(30-10-11-30)12-16(32)29-15/h13-14,18H,1-12H2
• InChIKey: MHLIRBMPSDMTRA-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 70.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 164732527) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCCN2C(=O)c2cn3c(n2)CC(N2CC2)CC3)CC1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is MHLIRBMPSDMTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F6N5O3/c23-21(24,25)18(22(26,27)28)36-19(35)31-8-4-20(5-9-31)3-1-6-33(20)17(34)15-13-32-7-2-14(30-10-11-30)12-16(32)29-15/h13-14,18H,1-12H2.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 523.48 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[7-(aziridin-1-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carbonyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 164732527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).