N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen

C55H50F4N7O8S- — CID 159782321

About N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen

N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen (PubChem CID 159782321) has the molecular formula C55H50F4N7O8S- and a molecular weight of 1045.11 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen.

Molecular Properties

• Compound Name: N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen
• PubChem CID: 159782321
• Molecular Formula: C55H50F4N7O8S-
• Molecular Weight: 1045.11 g/mol
• Exact Mass: 1044.34
• IUPAC Name: N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen
• SMILES: CS(=O)[O-].NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(Nc1cc2ccccc2c(-c2ccc3[nH]ncc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H18F2N4O3.C27H21F2N3O3.CH4O2S.4H2/c28-27(29)35-21-8-6-18(13-22(21)36-27)26(9-10-26)25(34)32-23-12-15-3-1-2-4-19(15)24(31-23)16-5-7-20-17(11-16)14-30-33-20;28-27(29)34-21-10-9-19(14-22(21)35-27)26(11-12-26)25(33)32-23-13-18-3-1-2-4-20(18)24(31-23)17-7-5-16(15-30)6-8-17;1-4(2)3;;;;/h1-8,11-14H,9-10H2,(H,30,33)(H,31,32,34);1-10,13-14H,11-12,15,30H2,(H,31,32,33);1H3,(H,2,3);4*1H/p-1
• InChIKey: PWRZVOXEIQPHEE-UHFFFAOYSA-M
• XLogP: 11.60
• TPSA: 215.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.11
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen?

The IUPAC name of N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen (CID 159782321) is N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen.

What is the SMILES notation for N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen?

The canonical SMILES for N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen is CS(=O)[O-].NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(Nc1cc2ccccc2c(-c2ccc3[nH]ncc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen?

The InChIKey is PWRZVOXEIQPHEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H18F2N4O3.C27H21F2N3O3.CH4O2S.4H2/c28-27(29)35-21-8-6-18(13-22(21)36-27)26(9-10-26)25(34)32-23-12-15-3-1-2-4-19(15)24(31-23)16-5-7-20-17(11-16)14-30-33-20;28-27(29)34-21-10-9-19(14-22(21)35-27)26(11-12-26)25(33)32-23-13-18-3-1-2-4-20(18)24(31-23)17-7-5-16(15-30)6-8-17;1-4(2)3;;;;/h1-8,11-14H,9-10H2,(H,30,33)(H,31,32,34);1-10,13-14H,11-12,15,30H2,(H,31,32,33);1H3,(H,2,3);4*1H/p-1.

What are the key properties of N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen?

N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen has a molecular weight of 1045.11 g/mol, XLogP of 11.60, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(aminomethyl)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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;methanesulfinate;molecular hydrogen is sourced from PubChem (CID 159782321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).