4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

C22H25F2N5O3 — CID 138594242

About 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one

4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594242) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 138594242
• Molecular Formula: C22H25F2N5O3
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.19
• IUPAC Name: 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CCO)c1cc(F)cc(F)c13)[nH]c2=O
• InChI: InChI=1S/C22H25F2N5O3/c1-27-6-2-3-14-18(27)25-21(26-19(14)31)28-7-4-22(5-8-28)17-15(24)11-13(23)12-16(17)29(9-10-30)20(22)32/h11-12,30H,2-10H2,1H3,(H,25,26,31)
• InChIKey: AONMVAKCMAYUDD-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 92.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 138594242) is 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CCO)c1cc(F)cc(F)c13)[nH]c2=O.

What is the InChIKey of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is AONMVAKCMAYUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c1-27-6-2-3-14-18(27)25-21(26-19(14)31)28-7-4-22(5-8-28)17-15(24)11-13(23)12-16(17)29(9-10-30)20(22)32/h11-12,30H,2-10H2,1H3,(H,25,26,31).

What are the key properties of 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 445.47 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-difluoro-1-(2-hydroxyethyl)-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).