N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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

C39H36FN7O4S — CID 137384539

About N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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

N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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 137384539) has the molecular formula C39H36FN7O4S and a molecular weight of 717.83 g/mol. Its IUPAC name is N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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: N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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: 137384539
• Molecular Formula: C39H36FN7O4S
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.25
• IUPAC Name: N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5ncccc5F)sc4-c4nc(C)ccc43)cc2)c1
• InChI: InChI=1S/C39H36FN7O4S/c1-23-18-28(35(42-20-23)46-21-39(22-46)12-16-51-17-13-39)36(48)44-27-8-6-25(7-9-27)38(50)47-15-11-26-19-31(37(49)45-34-29(40)4-3-14-41-34)52-33(26)32-30(47)10-5-24(2)43-32/h3-10,14,18-20H,11-13,15-17,21-22H2,1-2H3,(H,44,48)(H,41,45,49)
• InChIKey: DTXHXUBHLXXHFZ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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 N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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 137384539) is N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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 N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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 N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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 Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5ncccc5F)sc4-c4nc(C)ccc43)cc2)c1.

What is the InChIKey of N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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 DTXHXUBHLXXHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN7O4S/c1-23-18-28(35(42-20-23)46-21-39(22-46)12-16-51-17-13-39)36(48)44-27-8-6-25(7-9-27)38(50)47-15-11-26-19-31(37(49)45-34-29(40)4-3-14-41-34)52-33(26)32-30(47)10-5-24(2)43-32/h3-10,14,18-20H,11-13,15-17,21-22H2,1-2H3,(H,44,48)(H,41,45,49).

What are the key properties of N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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?

N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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 717.83 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-2-pyridinyl)-13-methyl-9-[4-[[5-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 137384539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).