N-(2-chloro-6-fluorophenyl)-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

C39H34ClFN6O4S — CID 137384521

About N-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-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 137384521) has the molecular formula C39H34ClFN6O4S and a molecular weight of 737.26 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-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: 137384521
• Molecular Formula: C39H34ClFN6O4S
• Molecular Weight: 737.26 g/mol
• Exact Mass: 736.20
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-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)cccc3Cl)sc1-2
• InChI: InChI=1S/C39H34ClFN6O4S/c1-23-18-30-33(43-20-23)34-25(19-31(52-34)37(49)45-32-28(40)5-2-6-29(32)41)11-15-47(30)38(50)24-7-9-26(10-8-24)44-36(48)27-4-3-14-42-35(27)46-21-39(22-46)12-16-51-17-13-39/h2-10,14,18-20H,11-13,15-17,21-22H2,1H3,(H,44,48)(H,45,49)
• InChIKey: XIVPEBPWKCNNTN-UHFFFAOYSA-N
• XLogP: 7.63
• 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	737.26
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-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 137384521) is N-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-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)cccc3Cl)sc1-2.

What is the InChIKey of N-(2-chloro-6-fluorophenyl)-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 XIVPEBPWKCNNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClFN6O4S/c1-23-18-30-33(43-20-23)34-25(19-31(52-34)37(49)45-32-28(40)5-2-6-29(32)41)11-15-47(30)38(50)24-7-9-26(10-8-24)44-36(48)27-4-3-14-42-35(27)46-21-39(22-46)12-16-51-17-13-39/h2-10,14,18-20H,11-13,15-17,21-22H2,1H3,(H,44,48)(H,45,49).

What are the key properties of N-(2-chloro-6-fluorophenyl)-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-chloro-6-fluorophenyl)-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 737.26 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorophenyl)-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 137384521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).