2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid

C29H30F3N3O3 — CID 133078512

About 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid

2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (PubChem CID 133078512) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid.

Molecular Properties

• Compound Name: 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
• PubChem CID: 133078512
• Molecular Formula: C29H30F3N3O3
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CN(Cc1cccc(C(F)(F)F)c1)CCCCCCCN2C(=O)c1cccnc1
• InChI: InChI=1S/C29H30F3N3O3/c30-29(31,32)25-10-6-8-21(16-25)19-34-14-4-2-1-3-5-15-35(27(36)23-9-7-13-33-18-23)26-12-11-22(28(37)38)17-24(26)20-34/h6-13,16-18H,1-5,14-15,19-20H2,(H,37,38)
• InChIKey: ZITDADLIPIREBF-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?

The IUPAC name of 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid (CID 133078512) is 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid.

What is the SMILES notation for 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?

The canonical SMILES for 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is O=C(O)c1ccc2c(c1)CN(Cc1cccc(C(F)(F)F)c1)CCCCCCCN2C(=O)c1cccnc1.

What is the InChIKey of 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?

The InChIKey is ZITDADLIPIREBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c30-29(31,32)25-10-6-8-21(16-25)19-34-14-4-2-1-3-5-15-35(27(36)23-9-7-13-33-18-23)26-12-11-22(28(37)38)17-24(26)20-34/h6-13,16-18H,1-5,14-15,19-20H2,(H,37,38).

What are the key properties of 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid?

2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid has a molecular weight of 525.57 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridine-3-carbonyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylic acid is sourced from PubChem (CID 133078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).