N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide

C31H39N5O2 — CID 118146836

About N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide

N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 118146836) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 118146836
• Molecular Formula: C31H39N5O2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.31
• IUPAC Name: N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1NC(=O)C1CCN(C(C)C)C1
• InChI: InChI=1S/C31H39N5O2/c1-21(2)36-16-13-27(20-36)30(37)33-29-17-26(6-5-22(29)3)31(38)35-14-11-25(12-15-35)23-7-9-24(10-8-23)28-18-32-34(4)19-28/h5-10,17-19,21,25,27H,11-16,20H2,1-4H3,(H,33,37)
• InChIKey: AHHJXMSDBQDFLL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide?

The IUPAC name of N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide (CID 118146836) is N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide is Cc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1NC(=O)C1CCN(C(C)C)C1.

What is the InChIKey of N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide?

The InChIKey is AHHJXMSDBQDFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-21(2)36-16-13-27(20-36)30(37)33-29-17-26(6-5-22(29)3)31(38)35-14-11-25(12-15-35)23-7-9-24(10-8-23)28-18-32-34(4)19-28/h5-10,17-19,21,25,27H,11-16,20H2,1-4H3,(H,33,37).

What are the key properties of N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide?

N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 513.69 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 118146836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).