N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide

C23H18FN5O2 — CID 165385108

IUPACN-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide
SMILESCCOc1cc(C(=O)NCc2cnc(C#N)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C23H18FN5O2/c1-2-31-21-9-15(6-7-18(21)14-4-3-5-17(24)8-14)23(30)27-12-16-11-26-20(10-25)19-13-28-29-22(16)19/h3-9,11,13H,2,12H2,1H3,(H,27,30)(H,28,29)
InChIKeyIQXPQAFVHIFYTR-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.96
Rot. Bonds6

About N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide

N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide (PubChem CID 165385108) has the molecular formula C23H18FN5O2 and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide
PubChem CID165385108
Molecular FormulaC23H18FN5O2
Molecular Weight415.43 g/mol
Exact Mass415.14
IUPAC NameN-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide
SMILESCCOc1cc(C(=O)NCc2cnc(C#N)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C23H18FN5O2/c1-2-31-21-9-15(6-7-18(21)14-4-3-5-17(24)8-14)23(30)27-12-16-11-26-20(10-25)19-13-28-29-22(16)19/h3-9,11,13H,2,12H2,1H3,(H,27,30)(H,28,29)
InChIKeyIQXPQAFVHIFYTR-UHFFFAOYSA-N
XLogP3.96
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide?
The IUPAC name of N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide (CID 165385108) is N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide.
What is the SMILES notation for N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide?
The canonical SMILES for N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide is CCOc1cc(C(=O)NCc2cnc(C#N)c3cn[nH]c23)ccc1-c1cccc(F)c1.
What is the InChIKey of N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide?
The InChIKey is IQXPQAFVHIFYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2/c1-2-31-21-9-15(6-7-18(21)14-4-3-5-17(24)8-14)23(30)27-12-16-11-26-20(10-25)19-13-28-29-22(16)19/h3-9,11,13H,2,12H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide?
N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide has a molecular weight of 415.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)benzamide is sourced from PubChem (CID 165385108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).