4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

C22H18F3N5O3 — CID 170556804

IUPAC4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12)[C@H]1COc2cc(OC(F)F)ccc21
InChIInChI=1S/C22H18F3N5O3/c1-29(17-9-32-18-5-10(33-22(24)25)3-4-11(17)18)21(31)12-6-13-16(7-15(12)23)28-20(26)14-8-27-30(2)19(13)14/h3-8,17,22H,9H2,1-2H3,(H2,26,28)/t17-/m0/s1
InChIKeySFINIFPVRIYRLX-KRWDZBQOSA-N
MW457.41 g/mol
LogP3.65
Rot. Bonds4

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

4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 170556804) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID170556804
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12)[C@H]1COc2cc(OC(F)F)ccc21
InChIInChI=1S/C22H18F3N5O3/c1-29(17-9-32-18-5-10(33-22(24)25)3-4-11(17)18)21(31)12-6-13-16(7-15(12)23)28-20(26)14-8-27-30(2)19(13)14/h3-8,17,22H,9H2,1-2H3,(H2,26,28)/t17-/m0/s1
InChIKeySFINIFPVRIYRLX-KRWDZBQOSA-N
XLogP3.65
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-N-[(3S)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N-methyl-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 170556793
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-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-[(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-chloro-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 171812122
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-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 171812089
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,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-[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 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) is 4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is CN(C(=O)c1cc2c(cc1F)nc(N)c1cnn(C)c12)[C@H]1COc2cc(OC(F)F)ccc21.
What is the InChIKey of 4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is SFINIFPVRIYRLX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-29(17-9-32-18-5-10(33-22(24)25)3-4-11(17)18)21(31)12-6-13-16(7-15(12)23)28-20(26)14-8-27-30(2)19(13)14/h3-8,17,22H,9H2,1-2H3,(H2,26,28)/t17-/m0/s1.
What are the key properties of 4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 457.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R)-6-(difluoromethoxy)-2,3-dihydro-1-benzofuran-3-yl]-7-fluoro-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 170556804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).