2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate

C24H34FN9O4 — CID 178147010

About 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate

2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147010) has the molecular formula C24H34FN9O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147010
• Molecular Formula: C24H34FN9O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.27
• IUPAC Name: 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
• SMILES: CCOc1cnc(NC(=O)N(C)C2CCCN(c3nccc(NC(=O)OCCN4CC[C@H](F)C4)n3)C2)cn1
• InChI: InChI=1S/C24H34FN9O4/c1-3-37-21-14-27-20(13-28-21)30-23(35)32(2)18-5-4-9-34(16-18)22-26-8-6-19(29-22)31-24(36)38-12-11-33-10-7-17(25)15-33/h6,8,13-14,17-18H,3-5,7,9-12,15-16H2,1-2H3,(H,27,30,35)(H,26,29,31,36)/t17-,18?/m0/s1
• InChIKey: OMTPPUXESMIPQH-ZENAZSQFSA-N
• XLogP: 2.39
• TPSA: 137.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147010) is 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate.

What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate is CCOc1cnc(NC(=O)N(C)C2CCCN(c3nccc(NC(=O)OCCN4CC[C@H](F)C4)n3)C2)cn1.

What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

The InChIKey is OMTPPUXESMIPQH-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H34FN9O4/c1-3-37-21-14-27-20(13-28-21)30-23(35)32(2)18-5-4-9-34(16-18)22-26-8-6-19(29-22)31-24(36)38-12-11-33-10-7-17(25)15-33/h6,8,13-14,17-18H,3-5,7,9-12,15-16H2,1-2H3,(H,27,30,35)(H,26,29,31,36)/t17-,18?/m0/s1.

What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate?

2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 531.59 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).