3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C56H39F4N5O8 — CID 158347369

IUPAC3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1cc2cc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)ccc2[nH]1.O=C(O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1
InChIInChI=1S/C29H21F2N3O3.C27H18F2N2O5/c1-16-12-19-13-18(6-8-22(19)32-16)26-21-5-3-2-4-17(21)14-25(33-26)34-27(35)28(10-11-28)20-7-9-23-24(15-20)37-29(30,31)36-23;28-27(29)35-20-9-8-18(14-21(20)36-27)26(10-11-26)25(34)31-22-13-15-4-1-2-7-19(15)23(30-22)16-5-3-6-17(12-16)24(32)33/h2-9,12-15,32H,10-11H2,1H3,(H,33,34,35);1-9,12-14H,10-11H2,(H,32,33)(H,30,31,34)
InChIKeyGRWYFVMCKNWBTE-UHFFFAOYSA-N
MW985.95 g/mol
LogP12.28
Rot. Bonds9

About 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide

3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 158347369) has the molecular formula C56H39F4N5O8 and a molecular weight of 985.95 g/mol. Its IUPAC name is 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID158347369
Molecular FormulaC56H39F4N5O8
Molecular Weight985.95 g/mol
Exact Mass985.27
IUPAC Name3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1cc2cc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)ccc2[nH]1.O=C(O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1
InChIInChI=1S/C29H21F2N3O3.C27H18F2N2O5/c1-16-12-19-13-18(6-8-22(19)32-16)26-21-5-3-2-4-17(21)14-25(33-26)34-27(35)28(10-11-28)20-7-9-23-24(15-20)37-29(30,31)36-23;28-27(29)35-20-9-8-18(14-21(20)36-27)26(10-11-26)25(34)31-22-13-15-4-1-2-7-19(15)23(30-22)16-5-3-6-17(12-16)24(32)33/h2-9,12-15,32H,10-11H2,1H3,(H,33,34,35);1-9,12-14H,10-11H2,(H,32,33)(H,30,31,34)
InChIKeyGRWYFVMCKNWBTE-UHFFFAOYSA-N
XLogP12.28
TPSA173.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.95
LogP ≤ 512.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

Ivacaftor; lumacaftor
CID 71494926
3-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]-2-methylbenzoic acid
CID 16678840
3-(3-(1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)isoquinolin-1-yl)benzoic acid
CID 57733008
4-[3-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid
CID 57733016
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57733025
3-[3-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide
CID 57733031
Tert-butyl 3-(3-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)isoquinolin-1-yl)benzoate
CID 57733033
3-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]pyridin-2-yl]-2-methylbenzoic acid
CID 59165819
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(2-methyl-1H-indol-5-yl)pyridin-2-yl]cyclopropane-1-carboxamide
CID 59165872
5-[6-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-(trifluoromethyl)pyridin-2-yl]-3-fluoro-2-methylbenzoic acid
CID 59344842
2-Tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
CID 66780663
3-[3-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[1-(dimethylamino)ethyl]benzoic acid
CID 89483649

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 158347369) is 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1cc2cc(-c3nc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)cc4ccccc34)ccc2[nH]1.O=C(O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.
What is the InChIKey of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is GRWYFVMCKNWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N3O3.C27H18F2N2O5/c1-16-12-19-13-18(6-8-22(19)32-16)26-21-5-3-2-4-17(21)14-25(33-26)34-27(35)28(10-11-28)20-7-9-23-24(15-20)37-29(30,31)36-23;28-27(29)35-20-9-8-18(14-21(20)36-27)26(10-11-26)25(34)31-22-13-15-4-1-2-7-19(15)23(30-22)16-5-3-6-17(12-16)24(32)33/h2-9,12-15,32H,10-11H2,1H3,(H,33,34,35);1-9,12-14H,10-11H2,(H,32,33)(H,30,31,34).
What are the key properties of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 985.95 g/mol, XLogP of 12.28, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(2-methyl-1H-indol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158347369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).