N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide

C27H26N4O2 — CID 162496568

About N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide

N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 162496568) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 162496568
• Molecular Formula: C27H26N4O2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.21
• IUPAC Name: N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide
• SMILES: C=Cc1cccc(-c2cccc(NC(=O)c3ccc(CN4CC[C@@H](O)C4)cn3)c2C)c1C#N
• InChI: InChI=1S/C27H26N4O2/c1-3-20-6-4-8-23(24(20)14-28)22-7-5-9-25(18(22)2)30-27(33)26-11-10-19(15-29-26)16-31-13-12-21(32)17-31/h3-11,15,21,32H,1,12-13,16-17H2,2H3,(H,30,33)/t21-/m1/s1
• InChIKey: HCEFPBJDZMYAQV-OAQYLSRUSA-N
• XLogP: 4.39
• TPSA: 89.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide (CID 162496568) is N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide is C=Cc1cccc(-c2cccc(NC(=O)c3ccc(CN4CC[C@@H](O)C4)cn3)c2C)c1C#N.

What is the InChIKey of N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide?

The InChIKey is HCEFPBJDZMYAQV-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-3-20-6-4-8-23(24(20)14-28)22-7-5-9-25(18(22)2)30-27(33)26-11-10-19(15-29-26)16-31-13-12-21(32)17-31/h3-11,15,21,32H,1,12-13,16-17H2,2H3,(H,30,33)/t21-/m1/s1.

What are the key properties of N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide?

N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-cyano-3-ethenylphenyl)-2-methylphenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 162496568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).