2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide

C28H28Cl2N6O — CID 87189643

About 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide

2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide (PubChem CID 87189643) has the molecular formula C28H28Cl2N6O and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide
• PubChem CID: 87189643
• Molecular Formula: C28H28Cl2N6O
• Molecular Weight: 535.48 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide
• SMILES: C[C@@H]1C=C(Cc2ccc(-c3ncc(Cl)cn3)cc2)C(NC(=O)c2ccnc(Cl)c2)=C(C2CCNCC2)N1
• InChI: InChI=1S/C28H28Cl2N6O/c1-17-12-22(13-18-2-4-20(5-3-18)27-33-15-23(29)16-34-27)26(25(35-17)19-6-9-31-10-7-19)36-28(37)21-8-11-32-24(30)14-21/h2-5,8,11-12,14-17,19,31,35H,6-7,9-10,13H2,1H3,(H,36,37)/t17-/m1/s1
• InChIKey: TZXMDJSDUOLFEV-QGZVFWFLSA-N
• XLogP: 4.95
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide (CID 87189643) is 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide is C[C@@H]1C=C(Cc2ccc(-c3ncc(Cl)cn3)cc2)C(NC(=O)c2ccnc(Cl)c2)=C(C2CCNCC2)N1.

What is the InChIKey of 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide?

The InChIKey is TZXMDJSDUOLFEV-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28Cl2N6O/c1-17-12-22(13-18-2-4-20(5-3-18)27-33-15-23(29)16-34-27)26(25(35-17)19-6-9-31-10-7-19)36-28(37)21-8-11-32-24(30)14-21/h2-5,8,11-12,14-17,19,31,35H,6-7,9-10,13H2,1H3,(H,36,37)/t17-/m1/s1.

What are the key properties of 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide?

2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide has a molecular weight of 535.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2R)-4-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]-2-methyl-6-piperidin-4-yl-1,2-dihydropyridin-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 87189643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).