5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide

C26H23FN6O3 — CID 165385139

IUPAC5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(C#N)c3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1
InChIInChI=1S/C26H23FN6O3/c1-4-36-23-10-16(5-7-18(23)15-6-8-21(27)19(9-15)25(34)29-2)26(35)33(3)14-17-12-30-22(11-28)20-13-31-32-24(17)20/h5-10,12-13H,4,14H2,1-3H3,(H,29,34)(H,31,32)
InChIKeyCERKDXYYBNDYKT-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.67
Rot. Bonds7

About 5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide

5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide (PubChem CID 165385139) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide
PubChem CID165385139
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Name5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(C#N)c3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1
InChIInChI=1S/C26H23FN6O3/c1-4-36-23-10-16(5-7-18(23)15-6-8-21(27)19(9-15)25(34)29-2)26(35)33(3)14-17-12-30-22(11-28)20-13-31-32-24(17)20/h5-10,12-13H,4,14H2,1-3H3,(H,29,34)(H,31,32)
InChIKeyCERKDXYYBNDYKT-UHFFFAOYSA-N
XLogP3.67
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide (CID 165385139) is 5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2cnc(C#N)c3cn[nH]c23)ccc1-c1ccc(F)c(C(=O)NC)c1.
What is the InChIKey of 5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide?
The InChIKey is CERKDXYYBNDYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3/c1-4-36-23-10-16(5-7-18(23)15-6-8-21(27)19(9-15)25(34)29-2)26(35)33(3)14-17-12-30-22(11-28)20-13-31-32-24(17)20/h5-10,12-13H,4,14H2,1-3H3,(H,29,34)(H,31,32).
What are the key properties of 5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide?
5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide has a molecular weight of 486.51 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 165385139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).