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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide

C35H28F3N7O4S — CID 86303249

IUPAC5-[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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C35H28F3N7O4S/c1-39-34(46)30-23-13-22(33(43(2)50(3,47)48)42-35(23)49-32(30)18-7-9-19(36)10-8-18)25-11-12-26-31(41-25)28-14-21-24(38)5-4-6-27(21)45(28)29(40-26)17-44-15-20(37)16-44/h4-14,20H,15-17H2,1-3H3,(H,39,46)
InChIKeyIORNQJBAZVCAOX-UHFFFAOYSA-N
MW699.72 g/mol
LogP5.70
Rot. Bonds7

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(methylsulfonyl)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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 86303249) has the molecular formula C35H28F3N7O4S and a molecular weight of 699.72 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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide
PubChem CID86303249
Molecular FormulaC35H28F3N7O4S
Molecular Weight699.72 g/mol
Exact Mass699.19
IUPAC Name5-[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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(C)S(C)(=O)=O)c(-c3ccc4nc(CN5CC(F)C5)n5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C35H28F3N7O4S/c1-39-34(46)30-23-13-22(33(43(2)50(3,47)48)42-35(23)49-32(30)18-7-9-19(36)10-8-18)25-11-12-26-31(41-25)28-14-21-24(38)5-4-6-27(21)45(28)29(40-26)17-44-15-20(37)16-44/h4-14,20H,15-17H2,1-3H3,(H,39,46)
InChIKeyIORNQJBAZVCAOX-UHFFFAOYSA-N
XLogP5.70
TPSA125.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.72
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide with MolForge

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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(methylsulfonyl)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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide (CID 86303249) 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(methylsulfonyl)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(methylsulfonyl)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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(C)S(C)(=O)=O)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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is IORNQJBAZVCAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3N7O4S/c1-39-34(46)30-23-13-22(33(43(2)50(3,47)48)42-35(23)49-32(30)18-7-9-19(36)10-8-18)25-11-12-26-31(41-25)28-14-21-24(38)5-4-6-27(21)45(28)29(40-26)17-44-15-20(37)16-44/h4-14,20H,15-17H2,1-3H3,(H,39,46).
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(methylsulfonyl)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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 699.72 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 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(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 86303249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).