3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C31H42N8O2 — CID 118114448

About 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114448) has the molecular formula C31H42N8O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 118114448
• Molecular Formula: C31H42N8O2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.34
• IUPAC Name: 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: NC(=O)c1ncc(N2CCC[C@@H](N3CCN(C4CC4)C3=O)C2)nc1Nc1ccc(C2CCN(C3CCC3)CC2)cc1
• InChI: InChI=1S/C31H42N8O2/c32-29(40)28-30(34-23-8-6-21(7-9-23)22-12-15-36(16-13-22)24-3-1-4-24)35-27(19-33-28)37-14-2-5-26(20-37)39-18-17-38(31(39)41)25-10-11-25/h6-9,19,22,24-26H,1-5,10-18,20H2,(H2,32,40)(H,34,35)/t26-/m1/s1
• InChIKey: CBOOJABGBDIPBW-AREMUKBSSA-N
• XLogP: 3.92
• TPSA: 110.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 118114448) is 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCC[C@@H](N3CCN(C4CC4)C3=O)C2)nc1Nc1ccc(C2CCN(C3CCC3)CC2)cc1.

What is the InChIKey of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is CBOOJABGBDIPBW-AREMUKBSSA-N. The full InChI is InChI=1S/C31H42N8O2/c32-29(40)28-30(34-23-8-6-21(7-9-23)22-12-15-36(16-13-22)24-3-1-4-24)35-27(19-33-28)37-14-2-5-26(20-37)39-18-17-38(31(39)41)25-10-11-25/h6-9,19,22,24-26H,1-5,10-18,20H2,(H2,32,40)(H,34,35)/t26-/m1/s1.

What are the key properties of 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 558.73 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).