4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide

C21H17BrFN5OS — CID 170429813

IUPAC4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c(cc1F)nc(N)c1c2cnn1C)[C@@H]1CSc2cc(Br)ccc21
InChIInChI=1S/C21H17BrFN5OS/c1-27(17-9-30-18-5-10(22)3-4-11(17)18)21(29)13-6-12-14-8-25-28(2)19(14)20(24)26-16(12)7-15(13)23/h3-8,17H,9H2,1-2H3,(H2,24,26)/t17-/m1/s1
InChIKeyZAWRMRLLKKNVJO-QGZVFWFLSA-N
MW486.37 g/mol
LogP4.52
Rot. Bonds2

About 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide

4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide (PubChem CID 170429813) has the molecular formula C21H17BrFN5OS and a molecular weight of 486.37 g/mol. Its IUPAC name is 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide
PubChem CID170429813
Molecular FormulaC21H17BrFN5OS
Molecular Weight486.37 g/mol
Exact Mass485.03
IUPAC Name4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c(cc1F)nc(N)c1c2cnn1C)[C@@H]1CSc2cc(Br)ccc21
InChIInChI=1S/C21H17BrFN5OS/c1-27(17-9-30-18-5-10(22)3-4-11(17)18)21(29)13-6-12-14-8-25-28(2)19(14)20(24)26-16(12)7-15(13)23/h3-8,17H,9H2,1-2H3,(H2,24,26)/t17-/m1/s1
InChIKeyZAWRMRLLKKNVJO-QGZVFWFLSA-N
XLogP4.52
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide
CID 164866882
4-amino-7-fluoro-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]pyrazolo[5,4-c]quinoline-8-carboxamide
CID 164867458
4-amino-7-fluoro-N,3-dimethyl-N-[(5R)-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]pyrazolo[5,4-c]quinoline-8-carboxamide
CID 164867345
4-amino-N-[(4R)-7,8-difluoro-3,4-dihydro-1H-isochromen-4-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 164867043
4-amino-7-fluoro-N,3-dimethyl-N-[(8S)-3-(trifluoromethyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridin-8-yl]pyrazolo[5,4-c]quinoline-8-carboxamide
CID 164867448
4-amino-7-chloro-N,3-dimethyl-N-[2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]pyrazolo[5,4-c]quinoline-8-carboxamide
CID 164867151
4-amino-7-fluoro-N,1-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 164867392
4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 170556804
4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 164866910
4-amino-7-fluoro-N,1-dimethyl-N-[(4R)-7-(trifluoromethoxy)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 164866892
4-amino-N-cyclopropyl-7-fluoro-3-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrazolo[5,4-c]quinoline-8-carboxamide
CID 174220847
4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 164867177

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide (CID 170429813) is 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide is CN(C(=O)c1cc2c(cc1F)nc(N)c1c2cnn1C)[C@@H]1CSc2cc(Br)ccc21.
What is the InChIKey of 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?
The InChIKey is ZAWRMRLLKKNVJO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17BrFN5OS/c1-27(17-9-30-18-5-10(22)3-4-11(17)18)21(29)13-6-12-14-8-25-28(2)19(14)20(24)26-16(12)7-15(13)23/h3-8,17H,9H2,1-2H3,(H2,24,26)/t17-/m1/s1.
What are the key properties of 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?
4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide has a molecular weight of 486.37 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3S)-6-bromo-2,3-dihydro-1-benzothiophen-3-yl]-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 170429813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).