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

C22H21FN4O3S — CID 171106909

IUPAC3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(F)c1-c1ccsc1
InChIInChI=1S/C22H21FN4O3S/c1-3-30-19-7-14(6-17(23)20(19)13-4-5-31-12-13)22(29)27(2)10-15-8-24-18(11-28)16-9-25-26-21(15)16/h4-9,12,28H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyRRPALGDLGIUBAV-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.99
Rot. Bonds7

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

3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide (PubChem CID 171106909) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound Name3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide
PubChem CID171106909
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(F)c1-c1ccsc1
InChIInChI=1S/C22H21FN4O3S/c1-3-30-19-7-14(6-17(23)20(19)13-4-5-31-12-13)22(29)27(2)10-15-8-24-18(11-28)16-9-25-26-21(15)16/h4-9,12,28H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyRRPALGDLGIUBAV-UHFFFAOYSA-N
XLogP3.99
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-4,4,4-trifluorobutyl)-4-(4-methoxy-6-phenylpyrazolo[1,5-a]pyridin-3-yl)thiophene-2-carboxamide
CID 58386007
7-[2-fluoro-4-(1-methylpyrazol-4-yl)phenoxy]-N-[(1S,2S)-2-hydroxycyclohexyl]thieno[3,2-b]pyridine-5-carboxamide
CID 141711127
7-[2-fluoro-4-(1-methylpyrazol-4-yl)phenoxy]-N-[(2R)-2-hydroxycyclobutyl]thieno[3,2-b]pyridine-5-carboxamide
CID 141711275
7-[2-fluoro-4-(1-methylpyrazol-4-yl)phenoxy]-N-[(1S,2S)-2-hydroxycycloheptyl]thieno[3,2-b]pyridine-5-carboxamide
CID 141711369
N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-3-(oxetan-3-yloxy)-4-phenylbenzamide
CID 165385008
3-cyclopropyloxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385023
5-[2-ethoxy-4-[methyl(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide
CID 165385024
3-cyclopropyloxy-5-fluoro-N-methyl-4-phenyl-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide
CID 165385039
5-ethoxy-2-fluoro-N-methyl-4-phenyl-N-(1H-pyrazolo[4,3-c]pyridin-7-ylmethyl)benzamide
CID 165385043
N-[(4-cyano-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]-5-ethoxy-2-fluoro-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385057
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-phenylbenzamide
CID 165385067
3-ethoxy-4-(3-fluorophenyl)-N-[[4-(1-hydroxyethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
CID 165385078

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide?
The IUPAC name of 3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide (CID 171106909) is 3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide.
What is the SMILES notation for 3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide?
The canonical SMILES for 3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide is CCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(F)c1-c1ccsc1.
What is the InChIKey of 3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide?
The InChIKey is RRPALGDLGIUBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-3-30-19-7-14(6-17(23)20(19)13-4-5-31-12-13)22(29)27(2)10-15-8-24-18(11-28)16-9-25-26-21(15)16/h4-9,12,28H,3,10-11H2,1-2H3,(H,25,26).
What are the key properties of 3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide?
3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide has a molecular weight of 440.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-fluoro-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 171106909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).