4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid

C54H37F4N5O9 — CID 158212419

IUPAC4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid
SMILESNC(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1
InChIInChI=1S/C27H19F2N3O4.C27H18F2N2O5/c28-27(29)35-20-10-9-18(14-21(20)36-27)26(11-12-26)25(34)32-22-13-17-3-1-2-4-19(17)23(31-22)15-5-7-16(8-6-15)24(30)33;28-27(29)35-20-10-9-18(14-21(20)36-27)26(11-12-26)25(34)31-22-13-17-3-1-2-4-19(17)23(30-22)15-5-7-16(8-6-15)24(32)33/h1-10,13-14H,11-12H2,(H2,30,33)(H,31,32,34);1-10,13-14H,11-12H2,(H,32,33)(H,30,31,34)
InChIKeyGCFWFXNUSLUBFU-UHFFFAOYSA-N
MW975.91 g/mol
LogP10.58
Rot. Bonds10

About 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid

4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid (PubChem CID 158212419) has the molecular formula C54H37F4N5O9 and a molecular weight of 975.91 g/mol. Its IUPAC name is 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid
PubChem CID158212419
Molecular FormulaC54H37F4N5O9
Molecular Weight975.91 g/mol
Exact Mass975.25
IUPAC Name4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid
SMILESNC(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1
InChIInChI=1S/C27H19F2N3O4.C27H18F2N2O5/c28-27(29)35-20-10-9-18(14-21(20)36-27)26(11-12-26)25(34)32-22-13-17-3-1-2-4-19(17)23(31-22)15-5-7-16(8-6-15)24(30)33;28-27(29)35-20-10-9-18(14-21(20)36-27)26(11-12-26)25(34)31-22-13-17-3-1-2-4-19(17)23(30-22)15-5-7-16(8-6-15)24(32)33/h1-10,13-14H,11-12H2,(H2,30,33)(H,31,32,34);1-10,13-14H,11-12H2,(H,32,33)(H,30,31,34)
InChIKeyGCFWFXNUSLUBFU-UHFFFAOYSA-N
XLogP10.58
TPSA201.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.91
LogP ≤ 510.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid with MolForge

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Related Compounds

Lumacaftor
CID 16678941
3-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]-2-methylbenzoic acid
CID 16678840
4-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)pyridin-2-yl]benzoic acid
CID 16678937
4-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]pyridin-2-yl]-3-methylbenzoic acid
CID 16678940
3-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]pyridin-2-yl]benzoic acid
CID 16679032
3-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]-5-fluorobenzoic acid
CID 16679033
4-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)pyridin-2-yl]-2-methoxybenzoic acid
CID 16679034
3-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)pyridin-2-yl]-5-fluorobenzoic acid
CID 16679035
3-(6-(((1-(2,2-Difluorobenzo(d)(1,3)dioxol-5-yl)cyclopropyl)carbonyl)amino)-3-methylpyridin-2-yl)benzoic acid hydrochloride
CID 45480518
4-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic acid
CID 52914944
N-(1-(3-(aminomethyl)phenyl)isoquinolin-3-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 57732997
2-[3-[3-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium
CID 57732999

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid (CID 158212419) is 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid is NC(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.
What is the InChIKey of 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid?
The InChIKey is GCFWFXNUSLUBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O4.C27H18F2N2O5/c28-27(29)35-20-10-9-18(14-21(20)36-27)26(11-12-26)25(34)32-22-13-17-3-1-2-4-19(17)23(31-22)15-5-7-16(8-6-15)24(30)33;28-27(29)35-20-10-9-18(14-21(20)36-27)26(11-12-26)25(34)31-22-13-17-3-1-2-4-19(17)23(30-22)15-5-7-16(8-6-15)24(32)33/h1-10,13-14H,11-12H2,(H2,30,33)(H,31,32,34);1-10,13-14H,11-12H2,(H,32,33)(H,30,31,34).
What are the key properties of 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid?
4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid has a molecular weight of 975.91 g/mol, XLogP of 10.58, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;4-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid is sourced from PubChem (CID 158212419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).