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

C23H31FN8O5 — CID 178147102

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

oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147102) has the molecular formula C23H31FN8O5 and a molecular weight of 518.55 g/mol. Its IUPAC name is oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147102
• Molecular Formula: C23H31FN8O5
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.24
• IUPAC Name: oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• SMILES: CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)OC4CCOCC4)n3)CC[C@H]2F)cn1
• InChI: InChI=1S/C23H31FN8O5/c1-3-36-20-13-26-19(12-27-20)29-22(33)31(2)17-14-32(9-5-16(17)24)21-25-8-4-18(28-21)30-23(34)37-15-6-10-35-11-7-15/h4,8,12-13,15-17H,3,5-7,9-11,14H2,1-2H3,(H,26,29,33)(H,25,28,30,34)/t16-,17+/m1/s1
• InChIKey: IDDLURFVMCKVQM-SJORKVTESA-N
• XLogP: 2.47
• TPSA: 143.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147102) is oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)OC4CCOCC4)n3)CC[C@H]2F)cn1.

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

The InChIKey is IDDLURFVMCKVQM-SJORKVTESA-N. The full InChI is InChI=1S/C23H31FN8O5/c1-3-36-20-13-26-19(12-27-20)29-22(33)31(2)17-14-32(9-5-16(17)24)21-25-8-4-18(28-21)30-23(34)37-15-6-10-35-11-7-15/h4,8,12-13,15-17H,3,5-7,9-11,14H2,1-2H3,(H,26,29,33)(H,25,28,30,34)/t16-,17+/m1/s1.

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

oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 518.55 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).