4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide

C25H24F3N9O — CID 67500796

IUPAC4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NCC(F)(F)F)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12
InChIInChI=1S/C25H24F3N9O/c1-14(2)22-21-20(36-11-19(32-13-36)15-9-33-35(3)10-15)6-7-30-24(21)37(34-22)16-4-5-17(23(29)38)18(8-16)31-12-25(26,27)28/h4-11,13-14,31H,12H2,1-3H3,(H2,29,38)
InChIKeyAOXVOFIBUUZJQZ-UHFFFAOYSA-N
MW523.52 g/mol
LogP4.20
Rot. Bonds7

About 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide

4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide (PubChem CID 67500796) has the molecular formula C25H24F3N9O and a molecular weight of 523.52 g/mol. Its IUPAC name is 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide.

Molecular Properties

Compound Name4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide
PubChem CID67500796
Molecular FormulaC25H24F3N9O
Molecular Weight523.52 g/mol
Exact Mass523.21
IUPAC Name4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NCC(F)(F)F)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12
InChIInChI=1S/C25H24F3N9O/c1-14(2)22-21-20(36-11-19(32-13-36)15-9-33-35(3)10-15)6-7-30-24(21)37(34-22)16-4-5-17(23(29)38)18(8-16)31-12-25(26,27)28/h4-11,13-14,31H,12H2,1-3H3,(H2,29,38)
InChIKeyAOXVOFIBUUZJQZ-UHFFFAOYSA-N
XLogP4.20
TPSA121.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide with MolForge

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Related Compounds

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7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
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Clk1/2-IN-2
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3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 67501021
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US10399985, Example 31
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1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide?
The IUPAC name of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide (CID 67500796) is 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide.
What is the SMILES notation for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide?
The canonical SMILES for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NCC(F)(F)F)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12.
What is the InChIKey of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide?
The InChIKey is AOXVOFIBUUZJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9O/c1-14(2)22-21-20(36-11-19(32-13-36)15-9-33-35(3)10-15)6-7-30-24(21)37(34-22)16-4-5-17(23(29)38)18(8-16)31-12-25(26,27)28/h4-11,13-14,31H,12H2,1-3H3,(H2,29,38).
What are the key properties of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide?
4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide has a molecular weight of 523.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(2,2,2-trifluoroethylamino)benzamide is sourced from PubChem (CID 67500796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).