N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide

C39H39N7O2 — CID 164543599

About N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide

N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide (PubChem CID 164543599) has the molecular formula C39H39N7O2 and a molecular weight of 637.79 g/mol. Its IUPAC name is N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide
• PubChem CID: 164543599
• Molecular Formula: C39H39N7O2
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.32
• IUPAC Name: N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide
• SMILES: Cc1cn(-c2cc(CN3CCCC(NC(=O)CCc4c[nH]c5ccccc45)C3)cc(NC(=O)c3cc(-c4ccccc4)ccn3)c2)cn1
• InChI: InChI=1S/C39H39N7O2/c1-27-23-46(26-42-27)34-19-28(18-33(21-34)44-39(48)37-20-30(15-16-40-37)29-8-3-2-4-9-29)24-45-17-7-10-32(25-45)43-38(47)14-13-31-22-41-36-12-6-5-11-35(31)36/h2-6,8-9,11-12,15-16,18-23,26,32,41H,7,10,13-14,17,24-25H2,1H3,(H,43,47)(H,44,48)
• InChIKey: FIQCLPOWEHITAS-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 107.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide?

The IUPAC name of N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide (CID 164543599) is N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide.

What is the SMILES notation for N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide?

The canonical SMILES for N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide is Cc1cn(-c2cc(CN3CCCC(NC(=O)CCc4c[nH]c5ccccc45)C3)cc(NC(=O)c3cc(-c4ccccc4)ccn3)c2)cn1.

What is the InChIKey of N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide?

The InChIKey is FIQCLPOWEHITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O2/c1-27-23-46(26-42-27)34-19-28(18-33(21-34)44-39(48)37-20-30(15-16-40-37)29-8-3-2-4-9-29)24-45-17-7-10-32(25-45)43-38(47)14-13-31-22-41-36-12-6-5-11-35(31)36/h2-6,8-9,11-12,15-16,18-23,26,32,41H,7,10,13-14,17,24-25H2,1H3,(H,43,47)(H,44,48).

What are the key properties of N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide?

N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide has a molecular weight of 637.79 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-[3-(1H-indol-3-yl)propanoylamino]piperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-phenylpyridine-2-carboxamide is sourced from PubChem (CID 164543599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).