N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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

C38H31F3N6O4S — CID 137384676

About N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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 137384676) has the molecular formula C38H31F3N6O4S and a molecular weight of 724.77 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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: 137384676
• Molecular Formula: C38H31F3N6O4S
• Molecular Weight: 724.77 g/mol
• Exact Mass: 724.21
• IUPAC Name: N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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: O=C(Nc1c(F)cccc1F)c1cc2c(s1)-c1ncc(F)cc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2
• InChI: InChI=1S/C38H31F3N6O4S/c39-24-18-29-32(43-19-24)33-23(17-30(52-33)36(49)45-31-27(40)4-1-5-28(31)41)10-14-47(29)37(50)22-6-8-25(9-7-22)44-35(48)26-3-2-13-42-34(26)46-20-38(21-46)11-15-51-16-12-38/h1-9,13,17-19H,10-12,14-16,20-21H2,(H,44,48)(H,45,49)
• InChIKey: ZPBFKYFNIHIFFE-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.77
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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 137384676) is N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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 O=C(Nc1c(F)cccc1F)c1cc2c(s1)-c1ncc(F)cc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CC2.

What is the InChIKey of N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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 ZPBFKYFNIHIFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3N6O4S/c39-24-18-29-32(43-19-24)33-23(17-30(52-33)36(49)45-31-27(40)4-1-5-28(31)41)10-14-47(29)37(50)22-6-8-25(9-7-22)44-35(48)26-3-2-13-42-34(26)46-20-38(21-46)11-15-51-16-12-38/h1-9,13,17-19H,10-12,14-16,20-21H2,(H,44,48)(H,45,49).

What are the key properties of N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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-(2,6-difluorophenyl)-12-fluoro-9-[4-[[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 724.77 g/mol, XLogP of 6.95, 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)-12-fluoro-9-[4-[[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 137384676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).