5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide

C34H43N7O2 — CID 118114547

About 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide

5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (PubChem CID 118114547) has the molecular formula C34H43N7O2 and a molecular weight of 581.77 g/mol. Its IUPAC name is 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
• PubChem CID: 118114547
• Molecular Formula: C34H43N7O2
• Molecular Weight: 581.77 g/mol
• Exact Mass: 581.35
• IUPAC Name: 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
• SMILES: C[C@H]1[C@H](NC(=O)c2ccccc2)CCCN1c1cnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1
• InChI: InChI=1S/C34H43N7O2/c1-23-29(38-34(43)26-8-3-2-4-9-26)12-7-19-41(23)30-22-36-31(32(35)42)33(39-30)37-27-15-13-24(14-16-27)25-17-20-40(21-18-25)28-10-5-6-11-28/h2-4,8-9,13-16,22-23,25,28-29H,5-7,10-12,17-21H2,1H3,(H2,35,42)(H,37,39)(H,38,43)/t23-,29+/m0/s1
• InChIKey: LCHGMZINIRROCH-MUAVYFROSA-N
• XLogP: 5.23
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.77
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (CID 118114547) is 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is C[C@H]1[C@H](NC(=O)c2ccccc2)CCCN1c1cnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1.

What is the InChIKey of 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?

The InChIKey is LCHGMZINIRROCH-MUAVYFROSA-N. The full InChI is InChI=1S/C34H43N7O2/c1-23-29(38-34(43)26-8-3-2-4-9-26)12-7-19-41(23)30-22-36-31(32(35)42)33(39-30)37-27-15-13-24(14-16-27)25-17-20-40(21-18-25)28-10-5-6-11-28/h2-4,8-9,13-16,22-23,25,28-29H,5-7,10-12,17-21H2,1H3,(H2,35,42)(H,37,39)(H,38,43)/t23-,29+/m0/s1.

What are the key properties of 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?

5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 581.77 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118114547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).