6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide

C24H20ClFN4O3S — CID 169423155

IUPAC6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1
InChIInChI=1S/C24H20ClFN4O3S/c25-17-2-1-15-11-30(34(32,33)14-24(13-27)5-6-24)12-21(20(15)8-17)23(31)29-22-10-28-9-16-7-18(26)3-4-19(16)22/h1-4,7-10,21H,5-6,11-12,14H2,(H,29,31)
InChIKeyIAWUBFNPMQJLSN-UHFFFAOYSA-N
MW498.97 g/mol
LogP4.20
Rot. Bonds5

About 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 169423155) has the molecular formula C24H20ClFN4O3S and a molecular weight of 498.97 g/mol. Its IUPAC name is 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID169423155
Molecular FormulaC24H20ClFN4O3S
Molecular Weight498.97 g/mol
Exact Mass498.09
IUPAC Name6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1
InChIInChI=1S/C24H20ClFN4O3S/c25-17-2-1-15-11-30(34(32,33)14-24(13-27)5-6-24)12-21(20(15)8-17)23(31)29-22-10-28-9-16-7-18(26)3-4-19(16)22/h1-4,7-10,21H,5-6,11-12,14H2,(H,29,31)
InChIKeyIAWUBFNPMQJLSN-UHFFFAOYSA-N
XLogP4.20
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide with MolForge

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Related Compounds

MAT-POS-e194df51-1
CID 156906151
EDJ-MED-b7309adf-1
CID 156906267
MAT-POS-64942dd0-3
CID 156906282
EDJ-MED-d1555997-1
CID 156906283
(4S)-6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 169408354
(4R)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 169423078
MAT-POS-5cd9ea36-11
CID 169423132
MAT-POS-5cd9ea36-9
CID 169423147
ALP-POS-6f6ae286-5
CID 169423179
6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423222
6-chloro-N-(6-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 169423230
6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 169423238

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 169423155) is 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide is N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1.
What is the InChIKey of 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is IAWUBFNPMQJLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3S/c25-17-2-1-15-11-30(34(32,33)14-24(13-27)5-6-24)12-21(20(15)8-17)23(31)29-22-10-28-9-16-7-18(26)3-4-19(16)22/h1-4,7-10,21H,5-6,11-12,14H2,(H,29,31).
What are the key properties of 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 498.97 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(7-fluoroisoquinolin-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 169423155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).