[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane

C24H33F2N9O4 — CID 178147438

About [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane

[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 178147438) has the molecular formula C24H33F2N9O4 and a molecular weight of 549.58 g/mol. Its IUPAC name is [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane
• PubChem CID: 178147438
• Molecular Formula: C24H33F2N9O4
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.26
• IUPAC Name: [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane
• SMILES: CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2(F)F)cn1.CN1CC2CC2C1
• InChI: InChI=1S/C18H22F2N8O4.C6H11N/c1-3-32-14-9-22-13(8-23-14)25-16(29)27(2)11-10-28(7-5-18(11,19)20)15-21-6-4-12(24-15)26-17(30)31;1-7-3-5-2-6(5)4-7/h4,6,8-9,11H,3,5,7,10H2,1-2H3,(H,30,31)(H,21,24,26)(H,22,25,29);5-6H,2-4H2,1H3
• InChIKey: VUDAGZCQKGPNBE-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 148.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane?

The IUPAC name of [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane (CID 178147438) is [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane is CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)O)n3)CCC2(F)F)cn1.CN1CC2CC2C1.

What is the InChIKey of [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane?

The InChIKey is VUDAGZCQKGPNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N8O4.C6H11N/c1-3-32-14-9-22-13(8-23-14)25-16(29)27(2)11-10-28(7-5-18(11,19)20)15-21-6-4-12(24-15)26-17(30)31;1-7-3-5-2-6(5)4-7/h4,6,8-9,11H,3,5,7,10H2,1-2H3,(H,30,31)(H,21,24,26)(H,22,25,29);5-6H,2-4H2,1H3.

What are the key properties of [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane?

[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 549.58 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 178147438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).