4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide

C23H20FN5O3S — CID 171106915

IUPAC4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(F)c1-c1cc(C#N)cs1
InChIInChI=1S/C23H20FN5O3S/c1-3-32-19-6-14(5-17(24)21(19)20-4-13(7-25)12-33-20)23(31)29(2)10-15-8-26-18(11-30)16-9-27-28-22(15)16/h4-6,8-9,12,30H,3,10-11H2,1-2H3,(H,27,28)
InChIKeyOGJSGJYPRCDUQF-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.86
Rot. Bonds7

About 4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide

4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide (PubChem CID 171106915) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
PubChem CID171106915
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC Name4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(F)c1-c1cc(C#N)cs1
InChIInChI=1S/C23H20FN5O3S/c1-3-32-19-6-14(5-17(24)21(19)20-4-13(7-25)12-33-20)23(31)29(2)10-15-8-26-18(11-30)16-9-27-28-22(15)16/h4-6,8-9,12,30H,3,10-11H2,1-2H3,(H,27,28)
InChIKeyOGJSGJYPRCDUQF-UHFFFAOYSA-N
XLogP3.86
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-5-ethoxy-2-fluoro-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385057
N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-cyclopropyloxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385061
3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
CID 165385078
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]benzamide
CID 165385085
N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide
CID 165385108
5-[4-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl-methylcarbamoyl]-2-ethoxyphenyl]-2-fluoro-N-methylbenzamide
CID 165385139
4-(3-cyanophenyl)-3-cyclopropyloxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
CID 165385145
4-(3-cyanophenyl)-3-cyclopropyloxy-2-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
CID 165385187
4-(3-cyanophenyl)-3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
CID 165385198
4-(3-cyano-5-fluorophenyl)-3-ethoxy-N-methyl-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide
CID 165385207
4-(3,5-difluorophenyl)-3-ethoxy-2-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
CID 165385217
N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385220

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide (CID 171106915) is 4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(F)c1-c1cc(C#N)cs1.
What is the InChIKey of 4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The InChIKey is OGJSGJYPRCDUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-3-32-19-6-14(5-17(24)21(19)20-4-13(7-25)12-33-20)23(31)29(2)10-15-8-26-18(11-30)16-9-27-28-22(15)16/h4-6,8-9,12,30H,3,10-11H2,1-2H3,(H,27,28).
What are the key properties of 4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide has a molecular weight of 465.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanothiophen-2-yl)-3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 171106915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).