N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C22H19BrF3N5O — CID 118132992

About N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118132992) has the molecular formula C22H19BrF3N5O and a molecular weight of 506.33 g/mol. Its IUPAC name is N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
• PubChem CID: 118132992
• Molecular Formula: C22H19BrF3N5O
• Molecular Weight: 506.33 g/mol
• Exact Mass: 505.07
• IUPAC Name: N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
• SMILES: Cc1cc(NC(=O)N2CCCNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)cc(Br)n1
• InChI: InChI=1S/C22H19BrF3N5O/c1-13-10-16(12-19(23)28-13)29-21(32)31-9-3-8-27-18-7-6-17(30-20(18)31)14-4-2-5-15(11-14)22(24,25)26/h2,4-7,10-12,27H,3,8-9H2,1H3,(H,28,29,32)
• InChIKey: ZPAKFCXGFMSABN-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.33
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
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-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?

The IUPAC name of N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118132992) is N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

What is the SMILES notation for N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?

The canonical SMILES for N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is Cc1cc(NC(=O)N2CCCNc3ccc(-c4cccc(C(F)(F)F)c4)nc32)cc(Br)n1.

What is the InChIKey of N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?

The InChIKey is ZPAKFCXGFMSABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N5O/c1-13-10-16(12-19(23)28-13)29-21(32)31-9-3-8-27-18-7-6-17(30-20(18)31)14-4-2-5-15(11-14)22(24,25)26/h2,4-7,10-12,27H,3,8-9H2,1H3,(H,28,29,32).

What are the key properties of N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?

N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 506.33 g/mol, XLogP of 6.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118132992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).