(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

C24H31F2N9O4 — CID 178147374

About (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147374) has the molecular formula C24H31F2N9O4 and a molecular weight of 547.57 g/mol. Its IUPAC name is (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147374
• Molecular Formula: C24H31F2N9O4
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.25
• IUPAC Name: (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• SMILES: CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)OC4C5CN(C)CC54)n3)CCC2(F)F)cn1
• InChI: InChI=1S/C24H31F2N9O4/c1-4-38-19-10-28-18(9-29-19)31-22(36)34(3)16-13-35(8-6-24(16,25)26)21-27-7-5-17(30-21)32-23(37)39-20-14-11-33(2)12-15(14)20/h5,7,9-10,14-16,20H,4,6,8,11-13H2,1-3H3,(H,28,31,36)(H,27,30,32,37)
• InChIKey: VPLSHRYGZHJYCL-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 137.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The IUPAC name of (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147374) is (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC(=O)OC4C5CN(C)CC54)n3)CCC2(F)F)cn1.

What is the InChIKey of (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The InChIKey is VPLSHRYGZHJYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N9O4/c1-4-38-19-10-28-18(9-29-19)31-22(36)34(3)16-13-35(8-6-24(16,25)26)21-27-7-5-17(30-21)32-23(37)39-20-14-11-33(2)12-15(14)20/h5,7,9-10,14-16,20H,4,6,8,11-13H2,1-3H3,(H,28,31,36)(H,27,30,32,37).

What are the key properties of (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 547.57 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).