[(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

C25H35F2N9O4 — CID 178147090

About [(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

[(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147090) has the molecular formula C25H35F2N9O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is [(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147090
• Molecular Formula: C25H35F2N9O4
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.28
• IUPAC Name: [(2R,4R)-2-ethylpiperidin-4-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)O[C@@H]4CCN[C@H](CC)C4)n3)CCC2(F)F)cn1
• InChI: InChI=1S/C25H35F2N9O4/c1-4-16-12-17(6-9-28-16)40-24(38)34-19-7-10-29-22(32-19)36-11-8-25(26,27)18(15-36)35(3)23(37)33-20-13-31-21(14-30-20)39-5-2/h7,10,13-14,16-18,28H,4-6,8-9,11-12,15H2,1-3H3,(H,30,33,37)(H,29,32,34,38)/t16-,17-,18?/m1/s1
• InChIKey: XWDQQVTVLSPFOA-OWZOALSMSA-N
• XLogP: 3.12
• TPSA: 146.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The IUPAC name of [(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147090) is [(2R,4R)-2-ethylpiperidin-4-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 [(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for [(2R,4R)-2-ethylpiperidin-4-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)O[C@@H]4CCN[C@H](CC)C4)n3)CCC2(F)F)cn1.

What is the InChIKey of [(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The InChIKey is XWDQQVTVLSPFOA-OWZOALSMSA-N. The full InChI is InChI=1S/C25H35F2N9O4/c1-4-16-12-17(6-9-28-16)40-24(38)34-19-7-10-29-22(32-19)36-11-8-25(26,27)18(15-36)35(3)23(37)33-20-13-31-21(14-30-20)39-5-2/h7,10,13-14,16-18,28H,4-6,8-9,11-12,15H2,1-3H3,(H,30,33,37)(H,29,32,34,38)/t16-,17-,18?/m1/s1.

What are the key properties of [(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

[(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 563.61 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).