4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

C22H17ClF3N5O2 — CID 170556792

IUPAC4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@H]1COc2cc(C(F)(F)F)cc(Cl)c21
InChIInChI=1S/C22H17ClF3N5O2/c1-30(16-9-33-17-7-11(22(24,25)26)6-14(23)18(16)17)21(32)10-3-4-15-12(5-10)19-13(20(27)29-15)8-28-31(19)2/h3-8,16H,9H2,1-2H3,(H2,27,29)/t16-/m0/s1
InChIKeyFTECNFWNEFQFJM-INIZCTEOSA-N
MW475.86 g/mol
LogP4.58
Rot. Bonds2

About 4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 170556792) has the molecular formula C22H17ClF3N5O2 and a molecular weight of 475.86 g/mol. Its IUPAC name is 4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID170556792
Molecular FormulaC22H17ClF3N5O2
Molecular Weight475.86 g/mol
Exact Mass475.10
IUPAC Name4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@H]1COc2cc(C(F)(F)F)cc(Cl)c21
InChIInChI=1S/C22H17ClF3N5O2/c1-30(16-9-33-17-7-11(22(24,25)26)6-14(23)18(16)17)21(32)10-3-4-15-12(5-10)19-13(20(27)29-15)8-28-31(19)2/h3-8,16H,9H2,1-2H3,(H2,27,29)/t16-/m0/s1
InChIKeyFTECNFWNEFQFJM-INIZCTEOSA-N
XLogP4.58
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N,1-dimethyl-N-[(3S)-5-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 170429701
4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide
CID 170429721
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-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 171812089
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
4-amino-N,1-dimethyl-N-[3-(trifluoromethyl)-8,10-dihydro-7H-pyrano[4,3-h]quinolin-7-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 177043091
4-amino-N,1-dimethyl-N-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl)pyrazolo[4,5-c]quinoline-8-carboxamide
CID 164867164
4-amino-N,1-dimethyl-N-[6-(oxan-4-yl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 170429715
4-amino-N,3-dimethyl-N-[(1R,4S)-1-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]pyrazolo[5,4-c]quinoline-8-carboxamide
CID 170556805
N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823387
4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 164867177
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 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) is 4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is CN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@H]1COc2cc(C(F)(F)F)cc(Cl)c21.
What is the InChIKey of 4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is FTECNFWNEFQFJM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2/c1-30(16-9-33-17-7-11(22(24,25)26)6-14(23)18(16)17)21(32)10-3-4-15-12(5-10)19-13(20(27)29-15)8-28-31(19)2/h3-8,16H,9H2,1-2H3,(H2,27,29)/t16-/m0/s1.
What are the key properties of 4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 475.86 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R)-4-chloro-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 170556792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).