N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide

C55H41F4N5O7 — CID 157094537

IUPACN-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide
SMILESCC(=O)NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(Nc1cc2ccccc2c(-c2ccccc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C29H23F2N3O4.C26H18F2N2O3/c1-17(35)32-16-18-6-8-19(9-7-18)26-22-5-3-2-4-20(22)14-25(33-26)34-27(36)28(12-13-28)21-10-11-23-24(15-21)38-29(30,31)37-23;27-26(28)32-20-11-10-18(15-21(20)33-26)25(12-13-25)24(31)30-22-14-17-8-4-5-9-19(17)23(29-22)16-6-2-1-3-7-16/h2-11,14-15H,12-13,16H2,1H3,(H,32,35)(H,33,34,36);1-11,14-15H,12-13H2,(H,29,30,31)
InChIKeyAFBALEWTUUBZQV-UHFFFAOYSA-N
MW959.95 g/mol
LogP11.42
Rot. Bonds10

About N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide

N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide (PubChem CID 157094537) has the molecular formula C55H41F4N5O7 and a molecular weight of 959.95 g/mol. Its IUPAC name is N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide
PubChem CID157094537
Molecular FormulaC55H41F4N5O7
Molecular Weight959.95 g/mol
Exact Mass959.29
IUPAC NameN-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide
SMILESCC(=O)NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(Nc1cc2ccccc2c(-c2ccccc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C29H23F2N3O4.C26H18F2N2O3/c1-17(35)32-16-18-6-8-19(9-7-18)26-22-5-3-2-4-20(22)14-25(33-26)34-27(36)28(12-13-28)21-10-11-23-24(15-21)38-29(30,31)37-23;27-26(28)32-20-11-10-18(15-21(20)33-26)25(12-13-25)24(31)30-22-14-17-8-4-5-9-19(17)23(29-22)16-6-2-1-3-7-16/h2-11,14-15H,12-13,16H2,1H3,(H,32,35)(H,33,34,36);1-11,14-15H,12-13H2,(H,29,30,31)
InChIKeyAFBALEWTUUBZQV-UHFFFAOYSA-N
XLogP11.42
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.95
LogP ≤ 511.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(4-aminobutyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624796
N-(6-aminohexyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624799
Tert-butyl (4-(3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamido)butyl)carbamate
CID 162624800
Tert-butyl (6-(3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamido)hexyl)carbamate
CID 162624816
N-(5-aminopentyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624818
N-(3-aminopropyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624839
Tert-butyl (5-(3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamido)pentyl)carbamate
CID 162624851
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyridin-2-yl]cyclopropane-1-carboxamide
CID 16678622
1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-n-(2'-methoxy-4-methyl-2,4'-bipyridin-6-yl)cyclopropanecarboxamide
CID 25118017
N-[6-(5-acetamido-6-oxo-1H-pyridin-3-yl)-5-methylpyridin-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 25118018
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(5-methyl-6-oxo-1H-pyridin-3-yl)pyridin-2-yl]cyclopropane-1-carboxamide
CID 25118019
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxypyridin-4-yl)-5-methylpyridin-2-yl]cyclopropane-1-carboxamide
CID 25118365

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide (CID 157094537) is N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide is CC(=O)NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(Nc1cc2ccccc2c(-c2ccccc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide?
The InChIKey is AFBALEWTUUBZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O4.C26H18F2N2O3/c1-17(35)32-16-18-6-8-19(9-7-18)26-22-5-3-2-4-20(22)14-25(33-26)34-27(36)28(12-13-28)21-10-11-23-24(15-21)38-29(30,31)37-23;27-26(28)32-20-11-10-18(15-21(20)33-26)25(12-13-25)24(31)30-22-14-17-8-4-5-9-19(17)23(29-22)16-6-2-1-3-7-16/h2-11,14-15H,12-13,16H2,1H3,(H,32,35)(H,33,34,36);1-11,14-15H,12-13H2,(H,29,30,31).
What are the key properties of N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide?
N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide has a molecular weight of 959.95 g/mol, XLogP of 11.42, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(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-phenylisoquinolin-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 157094537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).