N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide

C23H21ClF2N4O2S — CID 122523090

IUPACN-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCc1cc2c(cnc3n[nH]c(C4CC4)c32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl
InChIInChI=1S/C23H21ClF2N4O2S/c1-12-9-16-14(11-27-23-20(16)22(28-29-23)13-3-4-13)10-15(12)19-17(26)5-6-18(21(19)24)30-33(31,32)8-2-7-25/h5-6,9-11,13,30H,2-4,7-8H2,1H3,(H,27,28,29)
InChIKeyXTZXNNDCGPPAPY-UHFFFAOYSA-N
MW490.96 g/mol
LogP5.86
Rot. Bonds7

About N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide

N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide (PubChem CID 122523090) has the molecular formula C23H21ClF2N4O2S and a molecular weight of 490.96 g/mol. Its IUPAC name is N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide
PubChem CID122523090
Molecular FormulaC23H21ClF2N4O2S
Molecular Weight490.96 g/mol
Exact Mass490.10
IUPAC NameN-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide
SMILESCc1cc2c(cnc3n[nH]c(C4CC4)c32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl
InChIInChI=1S/C23H21ClF2N4O2S/c1-12-9-16-14(11-27-23-20(16)22(28-29-23)13-3-4-13)10-15(12)19-17(26)5-6-18(21(19)24)30-33(31,32)8-2-7-25/h5-6,9-11,13,30H,2-4,7-8H2,1H3,(H,27,28,29)
InChIKeyXTZXNNDCGPPAPY-UHFFFAOYSA-N
XLogP5.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-4-fluoro-3-(8-methoxy-3H-pyrazolo[5,4-c]isoquinolin-7-yl)phenyl]-3-fluoropropane-1-sulfonamide
CID 73427151
N-(3-amino-2-chloro-4-fluorophenyl)-3-fluoropropane-1-sulfonamide
CID 67042982
N-[2,4-difluoro-3-(1H-imidazo[4,5-c]isoquinolin-7-yl)phenyl]propane-1-sulfonamide
CID 158284899
N-[2,4-difluoro-3-[2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]-3-fluoropropane-1-sulfonamide
CID 58251988
N-[3-[2-[3-(2,2-difluorocyclopropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58227767
4-chloro-N-(5-chloro-2-fluorophenyl)butane-1-sulfonamide
CID 116815061
N-[3-[5-(4-chlorophenyl)-2-cyclohexyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 138971972
2,6-difluoro-3-(3-fluoropropylsulfonylamino)-N-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 87290017
N-(5-chloro-2-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106031181
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
CID 155434774
N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide
CID 57404620
4-chloro-N-(4-methyl-3-pyridinyl)butane-1-sulfonamide
CID 116816180

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide (CID 122523090) is N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide is Cc1cc2c(cnc3n[nH]c(C4CC4)c32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1Cl.
What is the InChIKey of N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide?
The InChIKey is XTZXNNDCGPPAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2S/c1-12-9-16-14(11-27-23-20(16)22(28-29-23)13-3-4-13)10-15(12)19-17(26)5-6-18(21(19)24)30-33(31,32)8-2-7-25/h5-6,9-11,13,30H,2-4,7-8H2,1H3,(H,27,28,29).
What are the key properties of N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide?
N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide has a molecular weight of 490.96 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-(1-cyclopropyl-8-methyl-2H-pyrazolo[3,4-c]isoquinolin-7-yl)-4-fluorophenyl]-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 122523090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).