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

C21H19ClN6O3S — CID 169423221

IUPAC6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cn[nH]c34)C2)CC1
InChIInChI=1S/C21H19ClN6O3S/c22-15-2-1-13-9-28(32(30,31)12-21(11-23)3-4-21)10-17(16(13)5-15)20(29)26-18-8-24-6-14-7-25-27-19(14)18/h1-2,5-8,17H,3-4,9-10,12H2,(H,25,27)(H,26,29)
InChIKeyBUDUTRRAZMEKDU-UHFFFAOYSA-N
MW470.94 g/mol
LogP2.78
Rot. Bonds5

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

6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 169423221) has the molecular formula C21H19ClN6O3S and a molecular weight of 470.94 g/mol. Its IUPAC name is 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID169423221
Molecular FormulaC21H19ClN6O3S
Molecular Weight470.94 g/mol
Exact Mass470.09
IUPAC Name6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cn[nH]c34)C2)CC1
InChIInChI=1S/C21H19ClN6O3S/c22-15-2-1-13-9-28(32(30,31)12-21(11-23)3-4-21)10-17(16(13)5-15)20(29)26-18-8-24-6-14-7-25-27-19(14)18/h1-2,5-8,17H,3-4,9-10,12H2,(H,25,27)(H,26,29)
InChIKeyBUDUTRRAZMEKDU-UHFFFAOYSA-N
XLogP2.78
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-(5-chloroisoquinolin-4-yl)-2-[(1-cyanocyclopropyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423339
6-chloro-N-isoquinolin-4-yl-2-(2-methylpropylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169423142
(4S)-6-chloro-2-(1H-imidazol-2-ylsulfonyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408302
6-chloro-N-isoquinolin-4-yl-2-(oxolan-3-ylsulfonyl)-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906297
methyl 2-[[(4S)-6-chloro-4-(isoquinolin-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl-methylamino]acetate
CID 169408328
(4S)-2-acetyl-6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408294
6-chloro-2-(cyclopropanecarbonyl)-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 156906303
(4S)-6-chloro-4-N-isoquinolin-4-yl-2-N,2-N-dimethyl-3,4-dihydro-1H-isoquinoline-2,4-dicarboxamide
CID 169408304
1-[(6-chloro-1'-isoquinolin-4-yl-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-piperidine]-2-yl)sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423450
(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 169408344
1-[[6-chloro-1'-(5-chloro-7-fluoroisoquinolin-4-yl)-2'-oxospiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 169423425
6-chloro-N-isoquinolin-4-yl-3,4-dihydro-1H-isochromene-4-carboxamide
CID 156906879

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 169423221) is 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide is N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cn[nH]c34)C2)CC1.
What is the InChIKey of 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is BUDUTRRAZMEKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3S/c22-15-2-1-13-9-28(32(30,31)12-21(11-23)3-4-21)10-17(16(13)5-15)20(29)26-18-8-24-6-14-7-25-27-19(14)18/h1-2,5-8,17H,3-4,9-10,12H2,(H,25,27)(H,26,29).
What are the key properties of 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 470.94 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-(1H-pyrazolo[4,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 169423221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).