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

C27H21F3N6O2 — CID 164867064

IUPAC4-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
SMILESCN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@@H]1COc2cc(-c3cccc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C27H21F3N6O2/c1-35(26(37)15-7-9-20-17(10-15)24-18(25(31)34-20)12-32-36(24)2)21-13-38-22-11-14(6-8-16(21)22)19-4-3-5-23(33-19)27(28,29)30/h3-12,21H,13H2,1-2H3,(H2,31,34)/t21-/m1/s1
InChIKeyDCWVRMOFGLCRKB-OAQYLSRUSA-N
MW518.50 g/mol
LogP4.99
Rot. Bonds3

About 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

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 (PubChem CID 164867064) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID164867064
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC Name4-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
SMILESCN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@@H]1COc2cc(-c3cccc(C(F)(F)F)n3)ccc21
InChIInChI=1S/C27H21F3N6O2/c1-35(26(37)15-7-9-20-17(10-15)24-18(25(31)34-20)12-32-36(24)2)21-13-38-22-11-14(6-8-16(21)22)19-4-3-5-23(33-19)27(28,29)30/h3-12,21H,13H2,1-2H3,(H2,31,34)/t21-/m1/s1
InChIKeyDCWVRMOFGLCRKB-OAQYLSRUSA-N
XLogP4.99
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)[C@@H]1COc2cc(-c3cccc(C(F)(F)F)n3)ccc21.
What is the InChIKey of 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?
The InChIKey is DCWVRMOFGLCRKB-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c1-35(26(37)15-7-9-20-17(10-15)24-18(25(31)34-20)12-32-36(24)2)21-13-38-22-11-14(6-8-16(21)22)19-4-3-5-23(33-19)27(28,29)30/h3-12,21H,13H2,1-2H3,(H2,31,34)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.50 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164867064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).