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

C21H16F4N6O2 — CID 164867392

IUPAC4-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
SMILESCN(C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12)[C@H]1COc2nc(C(F)(F)F)ccc21
InChIInChI=1S/C21H16F4N6O2/c1-30(15-8-33-19-9(15)3-4-16(29-19)21(23,24)25)20(32)10-5-11-14(6-13(10)22)28-18(26)12-7-27-31(2)17(11)12/h3-7,15H,8H2,1-2H3,(H2,26,28)/t15-/m0/s1
InChIKeyXTPSXGIFNDLAFV-HNNXBMFYSA-N
MW460.39 g/mol
LogP3.46
Rot. Bonds2

About 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

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 (PubChem CID 164867392) has the molecular formula C21H16F4N6O2 and a molecular weight of 460.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID164867392
Molecular FormulaC21H16F4N6O2
Molecular Weight460.39 g/mol
Exact Mass460.13
IUPAC Name4-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
SMILESCN(C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12)[C@H]1COc2nc(C(F)(F)F)ccc21
InChIInChI=1S/C21H16F4N6O2/c1-30(15-8-33-19-9(15)3-4-16(29-19)21(23,24)25)20(32)10-5-11-14(6-13(10)22)28-18(26)12-7-27-31(2)17(11)12/h3-7,15H,8H2,1-2H3,(H2,26,28)/t15-/m0/s1
InChIKeyXTPSXGIFNDLAFV-HNNXBMFYSA-N
XLogP3.46
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-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-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-[(5R)-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]pyrazolo[5,4-c]quinoline-8-carboxamide
CID 164867345
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-(methoxymethyl)-N,1-dimethyl-N-[2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 176898486
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
4-amino-7-fluoro-N,1,3-trimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 164866965
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-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-[(3S)-5-(trifluoromethyl)-2,3-dihydrofuro[2,3-b]pyridin-3-yl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 170429701
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12)[C@H]1COc2nc(C(F)(F)F)ccc21.
What is the InChIKey of 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?
The InChIKey is XTPSXGIFNDLAFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16F4N6O2/c1-30(15-8-33-19-9(15)3-4-16(29-19)21(23,24)25)20(32)10-5-11-14(6-13(10)22)28-18(26)12-7-27-31(2)17(11)12/h3-7,15H,8H2,1-2H3,(H2,26,28)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.39 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164867392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).