3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide

C32H39FN8O2 — CID 118114674

About 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114674) has the molecular formula C32H39FN8O2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 118114674
• Molecular Formula: C32H39FN8O2
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.32
• IUPAC Name: 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3cncc(F)c3)C2)nc1Nc1ccc(C2CCN(C3CCCC3)CC2)cc1
• InChI: InChI=1S/C32H39FN8O2/c33-24-16-23(17-35-18-24)32(43)38-26-4-3-13-41(20-26)28-19-36-29(30(34)42)31(39-28)37-25-9-7-21(8-10-25)22-11-14-40(15-12-22)27-5-1-2-6-27/h7-10,16-19,22,26-27H,1-6,11-15,20H2,(H2,34,42)(H,37,39)(H,38,43)/t26-/m1/s1
• InChIKey: CXHZBOWLLILCRJ-AREMUKBSSA-N
• XLogP: 4.37
• TPSA: 129.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (CID 118114674) is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3cncc(F)c3)C2)nc1Nc1ccc(C2CCN(C3CCCC3)CC2)cc1.

What is the InChIKey of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is CXHZBOWLLILCRJ-AREMUKBSSA-N. The full InChI is InChI=1S/C32H39FN8O2/c33-24-16-23(17-35-18-24)32(43)38-26-4-3-13-41(20-26)28-19-36-29(30(34)42)31(39-28)37-25-9-7-21(8-10-25)22-11-14-40(15-12-22)27-5-1-2-6-27/h7-10,16-19,22,26-27H,1-6,11-15,20H2,(H2,34,42)(H,37,39)(H,38,43)/t26-/m1/s1.

What are the key properties of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 586.72 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).