3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide

C21H21FN4O2 — CID 171106771

IUPAC3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide
SMILESCC#Cc1ccc(C(=O)N(C)Cc2cnc(CF)c3cn[nH]c23)cc1OCC
InChIInChI=1S/C21H21FN4O2/c1-4-6-14-7-8-15(9-19(14)28-5-2)21(27)26(3)13-16-11-23-18(10-22)17-12-24-25-20(16)17/h7-9,11-12H,5,10,13H2,1-3H3,(H,24,25)
InChIKeyYWJKSBNHHGJJFS-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.47
Rot. Bonds6

About 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide

3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide (PubChem CID 171106771) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide
PubChem CID171106771
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide
SMILESCC#Cc1ccc(C(=O)N(C)Cc2cnc(CF)c3cn[nH]c23)cc1OCC
InChIInChI=1S/C21H21FN4O2/c1-4-6-14-7-8-15(9-19(14)28-5-2)21(27)26(3)13-16-11-23-18(10-22)17-12-24-25-20(16)17/h7-9,11-12H,5,10,13H2,1-3H3,(H,24,25)
InChIKeyYWJKSBNHHGJJFS-UHFFFAOYSA-N
XLogP3.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide
CID 170400492
N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-4-(3-fluorophenyl)-N-methyl-3-(oxetan-3-yloxy)benzamide
CID 165385194
3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
CID 171106864
N-[(4-cyano-1H-indazol-7-yl)methyl]-4-(3-cyanophenyl)-3-ethoxy-N-methylbenzamide
CID 165385281
3-ethoxy-5-(fluoromethyl)-4-(3-fluorophenyl)-N-methyl-N-[(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]benzamide
CID 171426410
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(4-prop-1-ynylphenyl)benzamide
CID 165385234
5-[2-ethoxy-4-[methyl-[(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]carbamoyl]phenyl]-2-fluoro-N-methylbenzamide
CID 170051306
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(trifluoromethyl)benzamide
CID 165385158
3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide
CID 171106879
N-[(4-cyano-1H-indazol-7-yl)methyl]-3-cyclopropyloxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385244
3-ethoxy-N-methyl-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)-4-thiophen-2-ylbenzamide
CID 165385029
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrrolo[3,4-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide
CID 167681187

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide?
The IUPAC name of 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide (CID 171106771) is 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide.
What is the SMILES notation for 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide?
The canonical SMILES for 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide is CC#Cc1ccc(C(=O)N(C)Cc2cnc(CF)c3cn[nH]c23)cc1OCC.
What is the InChIKey of 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide?
The InChIKey is YWJKSBNHHGJJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-4-6-14-7-8-15(9-19(14)28-5-2)21(27)26(3)13-16-11-23-18(10-22)17-12-24-25-20(16)17/h7-9,11-12H,5,10,13H2,1-3H3,(H,24,25).
What are the key properties of 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide?
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide has a molecular weight of 380.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide is sourced from PubChem (CID 171106771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).