5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

C40H36F2N6O4S — CID 137384516

About 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide

5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (PubChem CID 137384516) has the molecular formula C40H36F2N6O4S and a molecular weight of 734.83 g/mol. Its IUPAC name is 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
• PubChem CID: 137384516
• Molecular Formula: C40H36F2N6O4S
• Molecular Weight: 734.83 g/mol
• Exact Mass: 734.25
• IUPAC Name: 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4c(sc(C(=O)Nc5c(C)cccc5F)c4F)-c4ncccc43)cc2)c(N2CC3(CCOCC3)C2)n1
• InChI: InChI=1S/C40H36F2N6O4S/c1-23-5-3-6-29(41)32(23)46-38(50)35-31(42)27-14-18-48(30-7-4-17-43-33(30)34(27)53-35)39(51)25-9-11-26(12-10-25)45-37(49)28-13-8-24(2)44-36(28)47-21-40(22-47)15-19-52-20-16-40/h3-13,17H,14-16,18-22H2,1-2H3,(H,45,49)(H,46,50)
• InChIKey: CWZPVPDFKSTVDA-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 116.76 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	734.83
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

The IUPAC name of 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide (CID 137384516) is 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide.

What is the SMILES notation for 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

The canonical SMILES for 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4c(sc(C(=O)Nc5c(C)cccc5F)c4F)-c4ncccc43)cc2)c(N2CC3(CCOCC3)C2)n1.

What is the InChIKey of 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

The InChIKey is CWZPVPDFKSTVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2N6O4S/c1-23-5-3-6-29(41)32(23)46-38(50)35-31(42)27-14-18-48(30-7-4-17-43-33(30)34(27)53-35)39(51)25-9-11-26(12-10-25)45-37(49)28-13-8-24(2)44-36(28)47-21-40(22-47)15-19-52-20-16-40/h3-13,17H,14-16,18-22H2,1-2H3,(H,45,49)(H,46,50).

What are the key properties of 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide?

5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide has a molecular weight of 734.83 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(2-fluoro-6-methylphenyl)-9-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide is sourced from PubChem (CID 137384516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).