6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C29H30N6O — CID 67436469

About 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide

6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 67436469) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 67436469
• Molecular Formula: C29H30N6O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: CC(C)N(C)c1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(C#N)nc3)C2)cc1
• InChI: InChI=1S/C29H30N6O/c1-20(2)34(3)27-12-9-23(10-13-27)28(22-6-4-21(16-30)5-7-22)35-15-14-26(19-35)33-29(36)24-8-11-25(17-31)32-18-24/h4-13,18,20,26,28H,14-15,19H2,1-3H3,(H,33,36)/t26-,28?/m1/s1
• InChIKey: DCUFJGXIGDZKCK-HSLSYKTRSA-N
• XLogP: 4.26
• TPSA: 96.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

The IUPAC name of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 67436469) is 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide is CC(C)N(C)c1ccc(C(c2ccc(C#N)cc2)N2CC[C@@H](NC(=O)c3ccc(C#N)nc3)C2)cc1.

What is the InChIKey of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

The InChIKey is DCUFJGXIGDZKCK-HSLSYKTRSA-N. The full InChI is InChI=1S/C29H30N6O/c1-20(2)34(3)27-12-9-23(10-13-27)28(22-6-4-21(16-30)5-7-22)35-15-14-26(19-35)33-29(36)24-8-11-25(17-31)32-18-24/h4-13,18,20,26,28H,14-15,19H2,1-3H3,(H,33,36)/t26-,28?/m1/s1.

What are the key properties of 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-N-[(3R)-1-[(4-cyanophenyl)-[4-[methyl(propan-2-yl)amino]phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67436469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).