N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H26F3N5O3 — CID 169077879

About N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 169077879) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 169077879
• Molecular Formula: C28H26F3N5O3
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c2nc3c(n2c1)CCOC3
• InChI: InChI=1S/C28H26F3N5O3/c1-17-2-3-20(33-27(37)18-4-6-32-25(13-18)28(29,30)31)14-21(17)19-12-24(35-7-10-38-11-8-35)26-34-22-16-39-9-5-23(22)36(26)15-19/h2-4,6,12-15H,5,7-11,16H2,1H3,(H,33,37)
• InChIKey: QHBXQCJBBUDHHG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 169077879) is N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c2nc3c(n2c1)CCOC3.

What is the InChIKey of N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is QHBXQCJBBUDHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-17-2-3-20(33-27(37)18-4-6-32-25(13-18)28(29,30)31)14-21(17)19-12-24(35-7-10-38-11-8-35)26-34-22-16-39-9-5-23(22)36(26)15-19/h2-4,6,12-15H,5,7-11,16H2,1H3,(H,33,37).

What are the key properties of N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-(10-morpholin-4-yl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 169077879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).