4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide

C22H17ClF3N5O3 — CID 164866920

IUPAC4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c(cc1Cl)nc(N)c1cnn(C)c12)[C@@H]1COc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C22H17ClF3N5O3/c1-30(17-9-33-18-5-10(3-4-11(17)18)34-22(24,25)26)21(32)12-6-13-16(7-15(12)23)29-20(27)14-8-28-31(2)19(13)14/h3-8,17H,9H2,1-2H3,(H2,27,29)/t17-/m1/s1
InChIKeySFKPMRDSAQWEGI-QGZVFWFLSA-N
MW491.86 g/mol
LogP4.46
Rot. Bonds3

About 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 164866920) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID164866920
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC Name4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c(cc1Cl)nc(N)c1cnn(C)c12)[C@@H]1COc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C22H17ClF3N5O3/c1-30(17-9-33-18-5-10(3-4-11(17)18)34-22(24,25)26)21(32)12-6-13-16(7-15(12)23)29-20(27)14-8-28-31(2)19(13)14/h3-8,17H,9H2,1-2H3,(H2,27,29)/t17-/m1/s1
InChIKeySFKPMRDSAQWEGI-QGZVFWFLSA-N
XLogP4.46
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide with MolForge

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Related Compounds

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-7-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 171812122
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-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-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 171812117
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-N-[(4R)-8-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 164867057
4-amino-7-chloro-N-methyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 164867503
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-N-[(3S)-6-[2-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 164866972
4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 170556792
4-amino-N,1-dimethyl-N-[(3S)-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 164867064

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide (CID 164866920) is 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide is CN(C(=O)c1cc2c(cc1Cl)nc(N)c1cnn(C)c12)[C@@H]1COc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is SFKPMRDSAQWEGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c1-30(17-9-33-18-5-10(3-4-11(17)18)34-22(24,25)26)21(32)12-6-13-16(7-15(12)23)29-20(27)14-8-28-31(2)19(13)14/h3-8,17H,9H2,1-2H3,(H2,27,29)/t17-/m1/s1.
What are the key properties of 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 491.86 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-chloro-N,1-dimethyl-N-[(3S)-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 164866920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).