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

C25H35F2N9O4 — CID 178147485

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

[(2R)-1,2-dimethylpyrrolidin-2-yl]methyl N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147485) has the molecular formula C25H35F2N9O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is [(2R)-1,2-dimethylpyrrolidin-2-yl]methyl N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [(2R)-1,2-dimethylpyrrolidin-2-yl]methyl N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147485
• Molecular Formula: C25H35F2N9O4
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.28
• IUPAC Name: [(2R)-1,2-dimethylpyrrolidin-2-yl]methyl 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)OC[C@@]4(C)CCCN4C)n3)CCC2(F)F)cn1
• InChI: InChI=1S/C25H35F2N9O4/c1-5-39-20-14-29-19(13-30-20)32-22(37)35(4)17-15-36(12-9-25(17,26)27)21-28-10-7-18(31-21)33-23(38)40-16-24(2)8-6-11-34(24)3/h7,10,13-14,17H,5-6,8-9,11-12,15-16H2,1-4H3,(H,29,32,37)(H,28,31,33,38)/t17-,24+/m0/s1
• InChIKey: PDVBZLWEPFNJEJ-BXKMTCNYSA-N
• XLogP: 3.08
• TPSA: 137.94 Ų
• H-Bond Donors: 2
• 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	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2R)-1,2-dimethylpyrrolidin-2-yl]methyl N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147485) is [(2R)-1,2-dimethylpyrrolidin-2-yl]methyl 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 [(2R)-1,2-dimethylpyrrolidin-2-yl]methyl N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for [(2R)-1,2-dimethylpyrrolidin-2-yl]methyl 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)OC[C@@]4(C)CCCN4C)n3)CCC2(F)F)cn1.

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

The InChIKey is PDVBZLWEPFNJEJ-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H35F2N9O4/c1-5-39-20-14-29-19(13-30-20)32-22(37)35(4)17-15-36(12-9-25(17,26)27)21-28-10-7-18(31-21)33-23(38)40-16-24(2)8-6-11-34(24)3/h7,10,13-14,17H,5-6,8-9,11-12,15-16H2,1-4H3,(H,29,32,37)(H,28,31,33,38)/t17-,24+/m0/s1.

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

[(2R)-1,2-dimethylpyrrolidin-2-yl]methyl N-[2-[(3S)-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 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,2-dimethylpyrrolidin-2-yl]methyl N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).