2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

C25H21F3N8O — CID 67502243

IUPAC2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCC(C)Nc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cccnc5)c4)ccnc32)ccc1C(N)=O
InChIInChI=1S/C25H21F3N8O/c1-14(2)33-18-10-16(5-6-17(18)23(29)37)36-24-21(22(34-36)25(26,27)28)20(7-9-31-24)35-12-19(32-13-35)15-4-3-8-30-11-15/h3-14,33H,1-2H3,(H2,29,37)
InChIKeyZFHZQFHDTLOUAG-UHFFFAOYSA-N
MW506.49 g/mol
LogP4.61
Rot. Bonds6

About 2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67502243) has the molecular formula C25H21F3N8O and a molecular weight of 506.49 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67502243
Molecular FormulaC25H21F3N8O
Molecular Weight506.49 g/mol
Exact Mass506.18
IUPAC Name2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCC(C)Nc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cccnc5)c4)ccnc32)ccc1C(N)=O
InChIInChI=1S/C25H21F3N8O/c1-14(2)33-18-10-16(5-6-17(18)23(29)37)36-24-21(22(34-36)25(26,27)28)20(7-9-31-24)35-12-19(32-13-35)15-4-3-8-30-11-15/h3-14,33H,1-2H3,(H2,29,37)
InChIKeyZFHZQFHDTLOUAG-UHFFFAOYSA-N
XLogP4.61
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67502243) is 2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is CC(C)Nc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cccnc5)c4)ccnc32)ccc1C(N)=O.
What is the InChIKey of 2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is ZFHZQFHDTLOUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O/c1-14(2)33-18-10-16(5-6-17(18)23(29)37)36-24-21(22(34-36)25(26,27)28)20(7-9-31-24)35-12-19(32-13-35)15-4-3-8-30-11-15/h3-14,33H,1-2H3,(H2,29,37).
What are the key properties of 2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 506.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-4-[4-(4-pyridin-3-ylimidazol-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67502243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).