3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide

C21H16F3N5O — CID 137353120

IUPAC3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
SMILESCC(C)c1cnc2nn(-c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)cc2c1
InChIInChI=1S/C21H16F3N5O/c1-11(2)12-5-13-10-29(28-20(13)26-8-12)18-7-15(3-4-16(18)23)27-21(30)19-17(24)6-14(22)9-25-19/h3-11H,1-2H3,(H,27,30)
InChIKeyCETPTQXAXQUOTK-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.61
Rot. Bonds4

About 3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide

3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide (PubChem CID 137353120) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
PubChem CID137353120
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
SMILESCC(C)c1cnc2nn(-c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)cc2c1
InChIInChI=1S/C21H16F3N5O/c1-11(2)12-5-13-10-29(28-20(13)26-8-12)18-7-15(3-4-16(18)23)27-21(30)19-17(24)6-14(22)9-25-19/h3-11H,1-2H3,(H,27,30)
InChIKeyCETPTQXAXQUOTK-UHFFFAOYSA-N
XLogP4.61
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 137352918
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide
CID 142487155
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyrazine-2-carboxamide
CID 137353259
3-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-1,1-bis(trideuteriomethyl)urea
CID 150693575
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 142487172
2,2-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]cyclopropane-1-carboxamide
CID 142487091
N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 164812160
methyl 2-[[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]carbamoyl]cubane-1-carboxylate
CID 146465785
propan-2-yl N-[2-(2-fluoro-5-formamidophenyl)pyrazolo[3,4-b]pyridin-5-yl]carbamate
CID 167133669
3-fluoro-N-[4-fluoro-3-[5-(5-fluoro-2-pyridinyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]azetidine-1-carboxamide
CID 142487118
N-[3-(5-cyclopropylpyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]azetidine-1-carboxamide
CID 142486932
N-[3-(5-cyclohexylpyrazolo[3,4-b]pyridin-2-yl)-4-fluorophenyl]furan-2-carboxamide
CID 137352263

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide (CID 137353120) is 3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide is CC(C)c1cnc2nn(-c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)cc2c1.
What is the InChIKey of 3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is CETPTQXAXQUOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-11(2)12-5-13-10-29(28-20(13)26-8-12)18-7-15(3-4-16(18)23)27-21(30)19-17(24)6-14(22)9-25-19/h3-11H,1-2H3,(H,27,30).
What are the key properties of 3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide?
3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 411.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[4-fluoro-3-(5-propan-2-ylpyrazolo[3,4-b]pyridin-2-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 137353120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).