(R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide

C20H27BrF2N4O2S — CID 176544731

About (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 176544731) has the molecular formula C20H27BrF2N4O2S and a molecular weight of 505.43 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 176544731
• Molecular Formula: C20H27BrF2N4O2S
• Molecular Weight: 505.43 g/mol
• Exact Mass: 504.10
• IUPAC Name: (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
• SMILES: Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(N3CCC(F)(F)CC3)c(Br)c(=O)n2c1
• InChI: InChI=1S/C20H27BrF2N4O2S/c1-12-10-14(13(2)25-30(29)19(3,4)5)16-24-17(15(21)18(28)27(16)11-12)26-8-6-20(22,23)7-9-26/h10-11,13,25H,6-9H2,1-5H3/t13-,30-/m1/s1
• InChIKey: QPAGLRFEWFHSNV-BRRNQIAESA-N
• XLogP: 4.11
• TPSA: 66.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 176544731) is (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide is Cc1cc([C@@H](C)N[S@](=O)C(C)(C)C)c2nc(N3CCC(F)(F)CC3)c(Br)c(=O)n2c1.

What is the InChIKey of (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is QPAGLRFEWFHSNV-BRRNQIAESA-N. The full InChI is InChI=1S/C20H27BrF2N4O2S/c1-12-10-14(13(2)25-30(29)19(3,4)5)16-24-17(15(21)18(28)27(16)11-12)26-8-6-20(22,23)7-9-26/h10-11,13,25H,6-9H2,1-5H3/t13-,30-/m1/s1.

What are the key properties of (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 505.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1R)-1-[3-bromo-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 176544731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).