N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide

C25H27Cl3N4O — CID 87237985

About N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide

N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide (PubChem CID 87237985) has the molecular formula C25H27Cl3N4O and a molecular weight of 505.88 g/mol. Its IUPAC name is N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide
• PubChem CID: 87237985
• Molecular Formula: C25H27Cl3N4O
• Molecular Weight: 505.88 g/mol
• Exact Mass: 504.13
• IUPAC Name: N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide
• SMILES: CNc1cnc(Cl)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(C)(C)C)nc1
• InChI: InChI=1S/C25H27Cl3N4O/c1-25(2,3)22-8-6-17(13-30-22)15-32(10-9-16-5-7-19(26)20(27)11-16)24(33)18-12-23(28)31-14-21(18)29-4/h5-8,11-14,29H,9-10,15H2,1-4H3
• InChIKey: WUBLGOUJUKMMOK-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.88
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide?

The IUPAC name of N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide (CID 87237985) is N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide.

What is the SMILES notation for N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide?

The canonical SMILES for N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide is CNc1cnc(Cl)cc1C(=O)N(CCc1ccc(Cl)c(Cl)c1)Cc1ccc(C(C)(C)C)nc1.

What is the InChIKey of N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide?

The InChIKey is WUBLGOUJUKMMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl3N4O/c1-25(2,3)22-8-6-17(13-30-22)15-32(10-9-16-5-7-19(26)20(27)11-16)24(33)18-12-23(28)31-14-21(18)29-4/h5-8,11-14,29H,9-10,15H2,1-4H3.

What are the key properties of N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide?

N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide has a molecular weight of 505.88 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-tert-butyl-3-pyridinyl)methyl]-2-chloro-N-[2-(3,4-dichlorophenyl)ethyl]-5-(methylamino)pyridine-4-carboxamide is sourced from PubChem (CID 87237985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).