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

C26H36F2N8O4 — CID 178147359

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

(1,4-dimethylpiperidin-4-yl) N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]-4-pyridinyl]carbamate (PubChem CID 178147359) has the molecular formula C26H36F2N8O4 and a molecular weight of 562.62 g/mol. Its IUPAC name is (1,4-dimethylpiperidin-4-yl) N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]-4-pyridinyl]carbamate.

Molecular Properties

• Compound Name: (1,4-dimethylpiperidin-4-yl) N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]-4-pyridinyl]carbamate
• PubChem CID: 178147359
• Molecular Formula: C26H36F2N8O4
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.28
• IUPAC Name: (1,4-dimethylpiperidin-4-yl) N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]-4-pyridinyl]carbamate
• SMILES: CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3cc(NC(=O)OC4(C)CCN(C)CC4)ccn3)CCC2(F)F)cn1
• InChI: InChI=1S/C26H36F2N8O4/c1-5-39-22-16-30-20(15-31-22)33-23(37)35(4)19-17-36(13-9-26(19,27)28)21-14-18(6-10-29-21)32-24(38)40-25(2)7-11-34(3)12-8-25/h6,10,14-16,19H,5,7-9,11-13,17H2,1-4H3,(H,29,32,38)(H,30,33,37)/t19-/m0/s1
• InChIKey: IQHLRBSUNVCOKX-IBGZPJMESA-N
• XLogP: 3.68
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	3.68
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)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]-4-pyridinyl]carbamate?

The IUPAC name of (1,4-dimethylpiperidin-4-yl) N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]-4-pyridinyl]carbamate (CID 178147359) is (1,4-dimethylpiperidin-4-yl) N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]-4-pyridinyl]carbamate.

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

The canonical SMILES for (1,4-dimethylpiperidin-4-yl) N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]-4-pyridinyl]carbamate is CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3cc(NC(=O)OC4(C)CCN(C)CC4)ccn3)CCC2(F)F)cn1.

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

The InChIKey is IQHLRBSUNVCOKX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H36F2N8O4/c1-5-39-22-16-30-20(15-31-22)33-23(37)35(4)19-17-36(13-9-26(19,27)28)21-14-18(6-10-29-21)32-24(38)40-25(2)7-11-34(3)12-8-25/h6,10,14-16,19H,5,7-9,11-13,17H2,1-4H3,(H,29,32,38)(H,30,33,37)/t19-/m0/s1.

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

(1,4-dimethylpiperidin-4-yl) N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]-4-pyridinyl]carbamate has a molecular weight of 562.62 g/mol, XLogP of 3.68, 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)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]-4-pyridinyl]carbamate is sourced from PubChem (CID 178147359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).