N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

C57H46F4N6O9S — CID 162156675

About N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 162156675) has the molecular formula C57H46F4N6O9S and a molecular weight of 1067.09 g/mol. Its IUPAC name is N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 162156675
• Molecular Formula: C57H46F4N6O9S
• Molecular Weight: 1067.09 g/mol
• Exact Mass: 1066.30
• IUPAC Name: N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
• SMILES: CC(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.CS(=O)(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1
• InChI: InChI=1S/C29H23F2N3O4.C28H23F2N3O5S/c1-17(35)32-16-18-5-4-7-20(13-18)26-22-8-3-2-6-19(22)14-25(33-26)34-27(36)28(11-12-28)21-9-10-23-24(15-21)38-29(30,31)37-23;1-39(35,36)31-16-17-5-4-7-19(13-17)25-21-8-3-2-6-18(21)14-24(32-25)33-26(34)27(11-12-27)20-9-10-22-23(15-20)38-28(29,30)37-22/h2-10,13-15H,11-12,16H2,1H3,(H,32,35)(H,33,34,36);2-10,13-15,31H,11-12,16H2,1H3,(H,32,33,34)
• InChIKey: ZLXNTYUHSJEKFB-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 196.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.09
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 162156675) is N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is CC(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.CS(=O)(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.

What is the InChIKey of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is ZLXNTYUHSJEKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O4.C28H23F2N3O5S/c1-17(35)32-16-18-5-4-7-20(13-18)26-22-8-3-2-6-19(22)14-25(33-26)34-27(36)28(11-12-28)21-9-10-23-24(15-21)38-29(30,31)37-23;1-39(35,36)31-16-17-5-4-7-19(13-17)25-21-8-3-2-6-18(21)14-24(32-25)33-26(34)27(11-12-27)20-9-10-22-23(15-20)38-28(29,30)37-22/h2-10,13-15H,11-12,16H2,1H3,(H,32,35)(H,33,34,36);2-10,13-15,31H,11-12,16H2,1H3,(H,32,33,34).

What are the key properties of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?

N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 1067.09 g/mol, XLogP of 10.47, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[3-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162156675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).