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

C38H34F2N6O5S — CID 145380127

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

N-(2,6-difluorophenyl)-7-[4-[[6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide (PubChem CID 145380127) has the molecular formula C38H34F2N6O5S and a molecular weight of 724.79 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-7-[4-[[6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[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-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide
• PubChem CID: 145380127
• Molecular Formula: C38H34F2N6O5S
• Molecular Weight: 724.79 g/mol
• Exact Mass: 724.23
• IUPAC Name: N-(2,6-difluorophenyl)-7-[4-[[6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide
• SMILES: COc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)[nH]c4-c4sccc43)cc2)c(N2CC3(CCOCC3)C2)n1
• InChI: InChI=1S/C38H34F2N6O5S/c1-50-30-10-9-25(34(43-30)45-20-38(21-45)13-16-51-17-14-38)35(47)41-24-7-5-22(6-8-24)37(49)46-15-11-23-19-28(42-31(23)33-29(46)12-18-52-33)36(48)44-32-26(39)3-2-4-27(32)40/h2-10,12,18-19,42H,11,13-17,20-21H2,1H3,(H,41,47)(H,44,48)
• InChIKey: UDMWSOKAWPXZMN-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 128.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.79
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-7-[4-[[6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[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-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide (CID 145380127) is N-(2,6-difluorophenyl)-7-[4-[[6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[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-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[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-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide is COc1ccc(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)[nH]c4-c4sccc43)cc2)c(N2CC3(CCOCC3)C2)n1.

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

The InChIKey is UDMWSOKAWPXZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N6O5S/c1-50-30-10-9-25(34(43-30)45-20-38(21-45)13-16-51-17-14-38)35(47)41-24-7-5-22(6-8-24)37(49)46-15-11-23-19-28(42-31(23)33-29(46)12-18-52-33)36(48)44-32-26(39)3-2-4-27(32)40/h2-10,12,18-19,42H,11,13-17,20-21H2,1H3,(H,41,47)(H,44,48).

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

N-(2,6-difluorophenyl)-7-[4-[[6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide has a molecular weight of 724.79 g/mol, XLogP of 6.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-7-[4-[[6-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-7,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxamide is sourced from PubChem (CID 145380127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).