5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide

C34H26F3N7O2S — CID 144679824

About 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide

5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 144679824) has the molecular formula C34H26F3N7O2S and a molecular weight of 653.69 g/mol. Its IUPAC name is 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 144679824
• Molecular Formula: C34H26F3N7O2S
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.18
• IUPAC Name: 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(C)S)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C34H26F3N7O2S/c1-38-33(45)29-22-12-21(32(42(2)47)41-34(22)46-31(29)17-6-8-18(35)9-7-17)24-10-11-25-30(40-24)27-13-20-23(37)4-3-5-26(20)44(27)28(39-25)16-43-14-19(36)15-43/h3-13,19,47H,14-16H2,1-2H3,(H,38,45)
• InChIKey: MVOAHOJCICIBJJ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 91.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.69
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide (CID 144679824) is 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(C)S)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is MVOAHOJCICIBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F3N7O2S/c1-38-33(45)29-22-12-21(32(42(2)47)41-34(22)46-31(29)17-6-8-18(35)9-7-17)24-10-11-25-30(40-24)27-13-20-23(37)4-3-5-26(20)44(27)28(39-25)16-43-14-19(36)15-43/h3-13,19,47H,14-16H2,1-2H3,(H,38,45).

What are the key properties of 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide?

5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 653.69 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 144679824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).