N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine

C26H28F3N5 — CID 137401136

About N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine

N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine (PubChem CID 137401136) has the molecular formula C26H28F3N5 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine.

Molecular Properties

• Compound Name: N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine
• PubChem CID: 137401136
• Molecular Formula: C26H28F3N5
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.23
• IUPAC Name: N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine
• SMILES: C=C(NCCCc1ccncc1)N1CCCN(C)c2ccc(-c3cccc(C(F)(F)F)c3)nc21
• InChI: InChI=1S/C26H28F3N5/c1-19(31-13-4-6-20-11-14-30-15-12-20)34-17-5-16-33(2)24-10-9-23(32-25(24)34)21-7-3-8-22(18-21)26(27,28)29/h3,7-12,14-15,18,31H,1,4-6,13,16-17H2,2H3
• InChIKey: BTSXJQPMQQENIN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine?

The IUPAC name of N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine (CID 137401136) is N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine.

What is the SMILES notation for N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine?

The canonical SMILES for N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine is C=C(NCCCc1ccncc1)N1CCCN(C)c2ccc(-c3cccc(C(F)(F)F)c3)nc21.

What is the InChIKey of N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine?

The InChIKey is BTSXJQPMQQENIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5/c1-19(31-13-4-6-20-11-14-30-15-12-20)34-17-5-16-33(2)24-10-9-23(32-25(24)34)21-7-3-8-22(18-21)26(27,28)29/h3,7-12,14-15,18,31H,1,4-6,13,16-17H2,2H3.

What are the key properties of N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine?

N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine has a molecular weight of 467.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-methyl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-pyridin-4-ylpropan-1-amine is sourced from PubChem (CID 137401136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).