N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide

C30H33N5O2 — CID 126514803

About N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide

N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide (PubChem CID 126514803) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide
• PubChem CID: 126514803
• Molecular Formula: C30H33N5O2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.26
• IUPAC Name: N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide
• SMILES: CCC(C)NC(=O)c1ccc(Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)nc1
• InChI: InChI=1S/C30H33N5O2/c1-4-21(3)33-29(36)26-11-12-28(32-19-26)34-27-17-25(8-5-20(27)2)30(37)35-15-13-24(14-16-35)23-9-6-22(18-31)7-10-23/h5-12,17,19,21,24H,4,13-16H2,1-3H3,(H,32,34)(H,33,36)
• InChIKey: RJLFFEDBPVOIBZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 98.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide?

The IUPAC name of N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide (CID 126514803) is N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide.

What is the SMILES notation for N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide?

The canonical SMILES for N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide is CCC(C)NC(=O)c1ccc(Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)nc1.

What is the InChIKey of N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide?

The InChIKey is RJLFFEDBPVOIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-4-21(3)33-29(36)26-11-12-28(32-19-26)34-27-17-25(8-5-20(27)2)30(37)35-15-13-24(14-16-35)23-9-6-22(18-31)7-10-23/h5-12,17,19,21,24H,4,13-16H2,1-3H3,(H,32,34)(H,33,36).

What are the key properties of N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide?

N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide is sourced from PubChem (CID 126514803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).