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

C26H37FN8O4 — CID 178147348

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

(1,4-dimethylpiperidin-4-yl) N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamate (PubChem CID 178147348) has the molecular formula C26H37FN8O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is (1,4-dimethylpiperidin-4-yl) N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamate.

Molecular Properties

• Compound Name: (1,4-dimethylpiperidin-4-yl) N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamate
• PubChem CID: 178147348
• Molecular Formula: C26H37FN8O4
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.29
• IUPAC Name: (1,4-dimethylpiperidin-4-yl) N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamate
• SMILES: CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3cc(NC(=O)OC4(C)CCN(C)CC4)ccn3)CC[C@H]2F)cn1
• InChI: InChI=1S/C26H37FN8O4/c1-5-38-23-16-29-21(15-30-23)32-24(36)34(4)20-17-35(11-7-19(20)27)22-14-18(6-10-28-22)31-25(37)39-26(2)8-12-33(3)13-9-26/h6,10,14-16,19-20H,5,7-9,11-13,17H2,1-4H3,(H,28,31,37)(H,29,32,36)/t19-,20+/m1/s1
• InChIKey: BLIHNJAZRYSBPU-UXHICEINSA-N
• XLogP: 3.38
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1,4-dimethylpiperidin-4-yl) N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamate (CID 178147348) is (1,4-dimethylpiperidin-4-yl) N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamate.

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

The canonical SMILES for (1,4-dimethylpiperidin-4-yl) N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamate is CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3cc(NC(=O)OC4(C)CCN(C)CC4)ccn3)CC[C@H]2F)cn1.

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

The InChIKey is BLIHNJAZRYSBPU-UXHICEINSA-N. The full InChI is InChI=1S/C26H37FN8O4/c1-5-38-23-16-29-21(15-30-23)32-24(36)34(4)20-17-35(11-7-19(20)27)22-14-18(6-10-28-22)31-25(37)39-26(2)8-12-33(3)13-9-26/h6,10,14-16,19-20H,5,7-9,11-13,17H2,1-4H3,(H,28,31,37)(H,29,32,36)/t19-,20+/m1/s1.

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

(1,4-dimethylpiperidin-4-yl) N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamate has a molecular weight of 544.63 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,4-dimethylpiperidin-4-yl) N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]-4-pyridinyl]carbamate is sourced from PubChem (CID 178147348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).