N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide

C38H33F2N5O4S2 — CID 138489613

About N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide

N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide (PubChem CID 138489613) has the molecular formula C38H33F2N5O4S2 and a molecular weight of 725.84 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide
• PubChem CID: 138489613
• Molecular Formula: C38H33F2N5O4S2
• Molecular Weight: 725.84 g/mol
• Exact Mass: 725.19
• IUPAC Name: N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)sc4-c4sccc43)cc2)c(N2CC3(CCOCC3)C2)n1
• InChI: InChI=1S/C38H33F2N5O4S2/c1-22-5-10-26(34(41-22)44-20-38(21-44)13-16-49-17-14-38)35(46)42-25-8-6-23(7-9-25)37(48)45-15-11-24-19-30(51-32(24)33-29(45)12-18-50-33)36(47)43-31-27(39)3-2-4-28(31)40/h2-10,12,18-19H,11,13-17,20-21H2,1H3,(H,42,46)(H,43,47)
• InChIKey: YMXMXXKDCWMYSQ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.84
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide (CID 138489613) is N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide is Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)sc4-c4sccc43)cc2)c(N2CC3(CCOCC3)C2)n1.

What is the InChIKey of N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide?

The InChIKey is YMXMXXKDCWMYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N5O4S2/c1-22-5-10-26(34(41-22)44-20-38(21-44)13-16-49-17-14-38)35(46)42-25-8-6-23(7-9-25)37(48)45-15-11-24-19-30(51-32(24)33-29(45)12-18-50-33)36(47)43-31-27(39)3-2-4-28(31)40/h2-10,12,18-19H,11,13-17,20-21H2,1H3,(H,42,46)(H,43,47).

What are the key properties of N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide?

N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide has a molecular weight of 725.84 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-7-[4-[[6-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide is sourced from PubChem (CID 138489613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).