3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

C25H20ClN5O — CID 67500077

IUPAC3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C25H20ClN5O/c1-14(2)23-22-18(17-11-15-5-3-4-6-20(15)29-13-17)9-10-28-25(22)31(30-23)21-8-7-16(24(27)32)12-19(21)26/h3-14H,1-2H3,(H2,27,32)
InChIKeyAFKUHFFCBKTINF-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.51
Rot. Bonds4

About 3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 67500077) has the molecular formula C25H20ClN5O and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
PubChem CID67500077
Molecular FormulaC25H20ClN5O
Molecular Weight441.92 g/mol
Exact Mass441.14
IUPAC Name3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-c3cnc4ccccc4c3)c12
InChIInChI=1S/C25H20ClN5O/c1-14(2)23-22-18(17-11-15-5-3-4-6-20(15)29-13-17)9-10-28-25(22)31(30-23)21-8-7-16(24(27)32)12-19(21)26/h3-14H,1-2H3,(H2,27,32)
InChIKeyAFKUHFFCBKTINF-UHFFFAOYSA-N
XLogP5.51
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethyl-8-methylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxamide
CID 664677
N-(1-propylpyrazolo[3,4-b]quinolin-3-yl)pyridine-4-carboxamide
CID 665225
N-(1-ethyl-6-methyl-3-pyrazolo[3,4-b]quinolinyl)-4-pyridinecarboxamide
CID 665280
N-(6-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)pyridine-2-carboxamide
CID 1397035
N-[6-methyl-1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]pyridine-2-carboxamide
CID 1400841
1-[4-[(1,3-Dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]-2-methylpropan-1-one
CID 44446743
1-[4-[(1-Ethyl-3-methylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]propan-1-one
CID 44446746
1-[4-[(1-Methylpyrazolo[3,4-b]quinolin-4-yl)amino]phenyl]ethanone
CID 44446747
3,4-dichloro-N-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)benzamide
CID 46883710
N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 59759608
3-Chloro-N,N-dimethyl-4-(2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-ylamino)benzamide
CID 68290838
[3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 68291184

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The IUPAC name of 3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (CID 67500077) is 3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The canonical SMILES for 3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)cc2Cl)c2nccc(-c3cnc4ccccc4c3)c12.
What is the InChIKey of 3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The InChIKey is AFKUHFFCBKTINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O/c1-14(2)23-22-18(17-11-15-5-3-4-6-20(15)29-13-17)9-10-28-25(22)31(30-23)21-8-7-16(24(27)32)12-19(21)26/h3-14H,1-2H3,(H2,27,32).
What are the key properties of 3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 441.92 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67500077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).