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

C24H33F2N9O4 — CID 178147465

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

[(3R,4R)-4-fluoro-1-methylpiperidin-3-yl] N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147465) has the molecular formula C24H33F2N9O4 and a molecular weight of 549.58 g/mol. Its IUPAC name is [(3R,4R)-4-fluoro-1-methylpiperidin-3-yl] N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,4R)-4-fluoro-1-methylpiperidin-3-yl] N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
• PubChem CID: 178147465
• Molecular Formula: C24H33F2N9O4
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.26
• IUPAC Name: [(3R,4R)-4-fluoro-1-methylpiperidin-3-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)O[C@@H]4CN(C)CC[C@H]4F)n3)CC[C@H]2F)cn1
• InChI: InChI=1S/C24H33F2N9O4/c1-4-38-21-12-28-20(11-29-21)31-23(36)34(3)17-13-35(10-7-15(17)25)22-27-8-5-19(30-22)32-24(37)39-18-14-33(2)9-6-16(18)26/h5,8,11-12,15-18H,4,6-7,9-10,13-14H2,1-3H3,(H,28,31,36)(H,27,30,32,37)/t15-,16-,17+,18-/m1/s1
• InChIKey: VEBPDUAYHNRMKA-ZJPYXAASSA-N
• XLogP: 2.34
• TPSA: 137.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(3R,4R)-4-fluoro-1-methylpiperidin-3-yl] N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147465) is [(3R,4R)-4-fluoro-1-methylpiperidin-3-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 [(3R,4R)-4-fluoro-1-methylpiperidin-3-yl] N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?

The canonical SMILES for [(3R,4R)-4-fluoro-1-methylpiperidin-3-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)O[C@@H]4CN(C)CC[C@H]4F)n3)CC[C@H]2F)cn1.

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

The InChIKey is VEBPDUAYHNRMKA-ZJPYXAASSA-N. The full InChI is InChI=1S/C24H33F2N9O4/c1-4-38-21-12-28-20(11-29-21)31-23(36)34(3)17-13-35(10-7-15(17)25)22-27-8-5-19(30-22)32-24(37)39-18-14-33(2)9-6-16(18)26/h5,8,11-12,15-18H,4,6-7,9-10,13-14H2,1-3H3,(H,28,31,36)(H,27,30,32,37)/t15-,16-,17+,18-/m1/s1.

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

[(3R,4R)-4-fluoro-1-methylpiperidin-3-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 549.58 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-fluoro-1-methylpiperidin-3-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 178147465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).