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

C25H25FN4O3 — CID 165385078

IUPAC3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(C(C)O)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C25H25FN4O3/c1-4-33-22-11-17(8-9-20(22)16-6-5-7-19(26)10-16)25(32)30(3)14-18-12-27-23(15(2)31)21-13-28-29-24(18)21/h5-13,15,31H,4,14H2,1-3H3,(H,28,29)
InChIKeyNTGDDJSEDNVIKA-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.49
Rot. Bonds7

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

3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide (PubChem CID 165385078) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
PubChem CID165385078
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(C(C)O)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C25H25FN4O3/c1-4-33-22-11-17(8-9-20(22)16-6-5-7-19(26)10-16)25(32)30(3)14-18-12-27-23(15(2)31)21-13-28-29-24(18)21/h5-13,15,31H,4,14H2,1-3H3,(H,28,29)
InChIKeyNTGDDJSEDNVIKA-UHFFFAOYSA-N
XLogP4.49
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide (CID 165385078) is 3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2cnc(C(C)O)c3cn[nH]c23)ccc1-c1cccc(F)c1.
What is the InChIKey of 3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
The InChIKey is NTGDDJSEDNVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-4-33-22-11-17(8-9-20(22)16-6-5-7-19(26)10-16)25(32)30(3)14-18-12-27-23(15(2)31)21-13-28-29-24(18)21/h5-13,15,31H,4,14H2,1-3H3,(H,28,29).
What are the key properties of 3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide?
3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide has a molecular weight of 448.50 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 165385078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).