9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C39H33F3N6O5 — CID 137384435

About 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 137384435) has the molecular formula C39H33F3N6O5 and a molecular weight of 722.72 g/mol. Its IUPAC name is 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

• Compound Name: 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
• PubChem CID: 137384435
• Molecular Formula: C39H33F3N6O5
• Molecular Weight: 722.72 g/mol
• Exact Mass: 722.25
• IUPAC Name: 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cc(F)cc5F)oc4-c4ccncc43)cc2)c1
• InChI: InChI=1S/C39H33F3N6O5/c1-22-14-28(35(44-18-22)47-20-39(21-47)8-12-52-13-9-39)36(49)45-26-4-2-23(3-5-26)38(51)48-11-7-24-15-32(53-34(24)27-6-10-43-19-31(27)48)37(50)46-33-29(41)16-25(40)17-30(33)42/h2-6,10,14-19H,7-9,11-13,20-21H2,1H3,(H,45,49)(H,46,50)
• InChIKey: NKDRRIRQSZBGBM-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 129.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.72
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

The IUPAC name of 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 137384435) is 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

What is the SMILES notation for 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

The canonical SMILES for 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cc(F)cc5F)oc4-c4ccncc43)cc2)c1.

What is the InChIKey of 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

The InChIKey is NKDRRIRQSZBGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F3N6O5/c1-22-14-28(35(44-18-22)47-20-39(21-47)8-12-52-13-9-39)36(49)45-26-4-2-23(3-5-26)38(51)48-11-7-24-15-32(53-34(24)27-6-10-43-19-31(27)48)37(50)46-33-29(41)16-25(40)17-30(33)42/h2-6,10,14-19H,7-9,11-13,20-21H2,1H3,(H,45,49)(H,46,50).

What are the key properties of 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide has a molecular weight of 722.72 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,4,6-trifluorophenyl)-3-oxa-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 137384435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).