[(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

C26H36F2N10O4 — CID 178147292

About [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

[(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147292) has the molecular formula C26H36F2N10O4 and a molecular weight of 590.64 g/mol. Its IUPAC name is [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147292
• Molecular Formula: C26H36F2N10O4
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.29
• IUPAC Name: [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• SMILES: CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)O[C@@H]4C[C@H]5CN(C)CCN5C4)n3)CCC2(F)F)cn1
• InChI: InChI=1S/C26H36F2N10O4/c1-4-41-22-13-30-21(12-31-22)33-24(39)36(3)19-16-38(8-6-26(19,27)28)23-29-7-5-20(32-23)34-25(40)42-18-11-17-14-35(2)9-10-37(17)15-18/h5,7,12-13,17-19H,4,6,8-11,14-16H2,1-3H3,(H,30,33,39)(H,29,32,34,40)/t17-,18+,19-/m0/s1
• InChIKey: IXUVBVUVGQLEIT-OTWHNJEPSA-N
• XLogP: 1.98
• TPSA: 141.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The IUPAC name of [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147292) is [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)O[C@@H]4C[C@H]5CN(C)CCN5C4)n3)CCC2(F)F)cn1.

What is the InChIKey of [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The InChIKey is IXUVBVUVGQLEIT-OTWHNJEPSA-N. The full InChI is InChI=1S/C26H36F2N10O4/c1-4-41-22-13-30-21(12-31-22)33-24(39)36(3)19-16-38(8-6-26(19,27)28)23-29-7-5-20(32-23)34-25(40)42-18-11-17-14-35(2)9-10-37(17)15-18/h5,7,12-13,17-19H,4,6,8-11,14-16H2,1-3H3,(H,30,33,39)(H,29,32,34,40)/t17-,18+,19-/m0/s1.

What are the key properties of [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

[(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 590.64 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).