N-(2-fluoro-6-propan-2-ylphenyl)-12-methyl-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

C42H41FN6O4S — CID 142511789

About N-(2-fluoro-6-propan-2-ylphenyl)-12-methyl-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-fluoro-6-propan-2-ylphenyl)-12-methyl-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 142511789) has the molecular formula C42H41FN6O4S and a molecular weight of 744.89 g/mol. Its IUPAC name is N-(2-fluoro-6-propan-2-ylphenyl)-12-methyl-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-fluoro-6-propan-2-ylphenyl)-12-methyl-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: 142511789
• Molecular Formula: C42H41FN6O4S
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.29
• IUPAC Name: N-(2-fluoro-6-propan-2-ylphenyl)-12-methyl-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: Cc1cnc2c(c1)N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CCc1cc(C(=O)Nc3c(F)cccc3C(C)C)sc1-2
• InChI: InChI=1S/C42H41FN6O4S/c1-25(2)30-6-4-8-32(43)35(30)47-40(51)34-21-28-13-17-49(33-20-26(3)22-45-36(33)37(28)54-34)41(52)27-9-11-29(12-10-27)46-39(50)31-7-5-16-44-38(31)48-23-42(24-48)14-18-53-19-15-42/h4-12,16,20-22,25H,13-15,17-19,23-24H2,1-3H3,(H,46,50)(H,47,51)
• InChIKey: GFWYKMAFZBYGPZ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-propan-2-ylphenyl)-12-methyl-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-fluoro-6-propan-2-ylphenyl)-12-methyl-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 142511789) is N-(2-fluoro-6-propan-2-ylphenyl)-12-methyl-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-fluoro-6-propan-2-ylphenyl)-12-methyl-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-fluoro-6-propan-2-ylphenyl)-12-methyl-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 Cc1cnc2c(c1)N(C(=O)c1ccc(NC(=O)c3cccnc3N3CC4(CCOCC4)C3)cc1)CCc1cc(C(=O)Nc3c(F)cccc3C(C)C)sc1-2.

What is the InChIKey of N-(2-fluoro-6-propan-2-ylphenyl)-12-methyl-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 GFWYKMAFZBYGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN6O4S/c1-25(2)30-6-4-8-32(43)35(30)47-40(51)34-21-28-13-17-49(33-20-26(3)22-45-36(33)37(28)54-34)41(52)27-9-11-29(12-10-27)46-39(50)31-7-5-16-44-38(31)48-23-42(24-48)14-18-53-19-15-42/h4-12,16,20-22,25H,13-15,17-19,23-24H2,1-3H3,(H,46,50)(H,47,51).

What are the key properties of N-(2-fluoro-6-propan-2-ylphenyl)-12-methyl-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-fluoro-6-propan-2-ylphenyl)-12-methyl-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 744.89 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-6-propan-2-ylphenyl)-12-methyl-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 142511789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).