3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide

C22H18ClFN4O3 — CID 51002056

IUPAC3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3c(C)ccc(OCc4ccc(Cl)cc4)c3F)cc12
InChIInChI=1S/C22H18ClFN4O3/c1-12-3-8-17(31-11-13-4-6-14(23)7-5-13)19(24)18(12)21(29)26-15-9-16-20(25-10-15)27-28-22(16)30-2/h3-10H,11H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyZTEBFTINPQGAKZ-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.90
Rot. Bonds6

About 3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide

3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide (PubChem CID 51002056) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide
PubChem CID51002056
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide
SMILESCOc1n[nH]c2ncc(NC(=O)c3c(C)ccc(OCc4ccc(Cl)cc4)c3F)cc12
InChIInChI=1S/C22H18ClFN4O3/c1-12-3-8-17(31-11-13-4-6-14(23)7-5-13)19(24)18(12)21(29)26-15-9-16-20(25-10-15)27-28-22(16)30-2/h3-10H,11H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyZTEBFTINPQGAKZ-UHFFFAOYSA-N
XLogP4.90
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide (CID 51002056) is 3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide is COc1n[nH]c2ncc(NC(=O)c3c(C)ccc(OCc4ccc(Cl)cc4)c3F)cc12.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide?
The InChIKey is ZTEBFTINPQGAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-12-3-8-17(31-11-13-4-6-14(23)7-5-13)19(24)18(12)21(29)26-15-9-16-20(25-10-15)27-28-22(16)30-2/h3-10H,11H2,1-2H3,(H,26,29)(H,25,27,28).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide?
3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide has a molecular weight of 440.86 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-fluoro-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)-6-methylbenzamide is sourced from PubChem (CID 51002056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).