1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

C27H23ClF2N4O3S — CID 169423444

IUPAC1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(C(F)F)cc45)C3=O)C2)CC1
InChIInChI=1S/C27H23ClF2N4O3S/c28-20-4-3-19-13-33(38(36,37)16-26(14-31)5-6-26)15-27(22(19)10-20)7-8-34(25(27)35)23-12-32-11-18-2-1-17(24(29)30)9-21(18)23/h1-4,9-12,24H,5-8,13,15-16H2
InChIKeyAWAQJPPYQZPORX-UHFFFAOYSA-N
MW557.02 g/mol
LogP4.95
Rot. Bonds5

About 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (PubChem CID 169423444) has the molecular formula C27H23ClF2N4O3S and a molecular weight of 557.02 g/mol. Its IUPAC name is 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
PubChem CID169423444
Molecular FormulaC27H23ClF2N4O3S
Molecular Weight557.02 g/mol
Exact Mass556.11
IUPAC Name1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(C(F)F)cc45)C3=O)C2)CC1
InChIInChI=1S/C27H23ClF2N4O3S/c28-20-4-3-19-13-33(38(36,37)16-26(14-31)5-6-26)15-27(22(19)10-20)7-8-34(25(27)35)23-12-32-11-18-2-1-17(24(29)30)9-21(18)23/h1-4,9-12,24H,5-8,13,15-16H2
InChIKeyAWAQJPPYQZPORX-UHFFFAOYSA-N
XLogP4.95
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.02
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

MAT-POS-e194df51-1
CID 156906151
MAT-POS-5cd9ea36-11
CID 169423132
MAT-POS-5cd9ea36-9
CID 169423147
EDJ-MED-be9e6f63-2
CID 169423155
6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(6-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423346
1-[[6-Chloro-1'-(6-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423388
6-Chloro-1'-isoquinolin-4-yl-2-[[1-(trifluoromethyl)cyclopropyl]methylsulfonyl]spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
CID 169423433
6-Chloro-2-[[1-(difluoromethyl)cyclopropyl]methylsulfonyl]-1'-isoquinolin-4-ylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2'-one
CID 169423434
MAT-POS-dc2604c4-1
CID 156906215
MAT-POS-dc2604c4-3
CID 156906216
MAT-POS-4223bc15-3
CID 156906292
MAT-POS-4223bc15-6
CID 156906295

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile (CID 169423444) is 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(C(F)F)cc45)C3=O)C2)CC1.
What is the InChIKey of 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
The InChIKey is AWAQJPPYQZPORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N4O3S/c28-20-4-3-19-13-33(38(36,37)16-26(14-31)5-6-26)15-27(22(19)10-20)7-8-34(25(27)35)23-12-32-11-18-2-1-17(24(29)30)9-21(18)23/h1-4,9-12,24H,5-8,13,15-16H2.
What are the key properties of 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile?
1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile has a molecular weight of 557.02 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-1'-[6-(difluoromethyl)isoquinolin-4-yl]-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 169423444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).