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

C22H18F3N5O2 — CID 170429721

IUPAC4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3c(cnn3C)c2c1)[C@H]1COc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H18F3N5O2/c1-29(17-10-32-18-8-12(22(23,24)25)4-5-13(17)18)21(31)11-3-6-16-14(7-11)15-9-27-30(2)19(15)20(26)28-16/h3-9,17H,10H2,1-2H3,(H2,26,28)/t17-/m0/s1
InChIKeyRFYLOKFHGLWZRK-KRWDZBQOSA-N
MW441.41 g/mol
LogP3.93
Rot. Bonds2

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

4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide (PubChem CID 170429721) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide
PubChem CID170429721
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3c(cnn3C)c2c1)[C@H]1COc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C22H18F3N5O2/c1-29(17-10-32-18-8-12(22(23,24)25)4-5-13(17)18)21(31)11-3-6-16-14(7-11)15-9-27-30(2)19(15)20(26)28-16/h3-9,17H,10H2,1-2H3,(H2,26,28)/t17-/m0/s1
InChIKeyRFYLOKFHGLWZRK-KRWDZBQOSA-N
XLogP3.93
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide?
The IUPAC name of 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) is 4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide is CN(C(=O)c1ccc2nc(N)c3c(cnn3C)c2c1)[C@H]1COc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide?
The InChIKey is RFYLOKFHGLWZRK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-29(17-10-32-18-8-12(22(23,24)25)4-5-13(17)18)21(31)11-3-6-16-14(7-11)15-9-27-30(2)19(15)20(26)28-16/h3-9,17H,10H2,1-2H3,(H2,26,28)/t17-/m0/s1.
What are the key properties of 4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide?
4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,3-dimethyl-N-[(3R)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]pyrazolo[5,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 170429721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).