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

C25H24F2N4O3 — CID 171106879

IUPAC3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide
SMILESCCCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(F)c1-c1cccc(F)c1
InChIInChI=1S/C25H24F2N4O3/c1-3-7-34-22-10-16(9-20(27)23(22)15-5-4-6-18(26)8-15)25(33)31(2)13-17-11-28-21(14-32)19-12-29-30-24(17)19/h4-6,8-12,32H,3,7,13-14H2,1-2H3,(H,29,30)
InChIKeyMQJJPQYBTCDDEH-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.46
Rot. Bonds8

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

3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide (PubChem CID 171106879) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide.

Molecular Properties

Compound Name3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide
PubChem CID171106879
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide
SMILESCCCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(F)c1-c1cccc(F)c1
InChIInChI=1S/C25H24F2N4O3/c1-3-7-34-22-10-16(9-20(27)23(22)15-5-4-6-18(26)8-15)25(33)31(2)13-17-11-28-21(14-32)19-12-29-30-24(17)19/h4-6,8-12,32H,3,7,13-14H2,1-2H3,(H,29,30)
InChIKeyMQJJPQYBTCDDEH-UHFFFAOYSA-N
XLogP4.46
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-ethoxy-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methylbenzamide
CID 171106864
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-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-(3-phosphanylphenyl)benzamide
CID 170400492
3-chloro-5-ethoxy-N-[[4-(fluoromethyl)-5-hydroxy-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 169119608
N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-4-(3-fluorophenyl)-N-methyl-3-(oxetan-3-yloxy)benzamide
CID 165385194
4-(3-cyanophenyl)-3-ethoxy-5-fluoro-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide
CID 169119609
3-cyclopropyloxy-N-[(4-fluoro-5-hydroxy-1H-indazol-7-yl)methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385094
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-(1H-pyrazolo[4,3-b]pyridin-7-ylmethyl)benzamide
CID 165385435
3-ethoxy-4-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-N-[(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]benzamide
CID 177286957
N-[(4-cyano-1H-indazol-7-yl)methyl]-3-cyclopropyloxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385244
3-ethoxy-N-[[4-(fluoromethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-4-prop-1-ynylbenzamide
CID 171106771
N-(1H-indazol-7-ylmethyl)-N-methyl-5-propoxypyridine-3-carboxamide
CID 165385295

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide?
The IUPAC name of 3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide (CID 171106879) is 3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide.
What is the SMILES notation for 3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide?
The canonical SMILES for 3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide is CCCOc1cc(C(=O)N(C)Cc2cnc(CO)c3cn[nH]c23)cc(F)c1-c1cccc(F)c1.
What is the InChIKey of 3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide?
The InChIKey is MQJJPQYBTCDDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-3-7-34-22-10-16(9-20(27)23(22)15-5-4-6-18(26)8-15)25(33)31(2)13-17-11-28-21(14-32)19-12-29-30-24(17)19/h4-6,8-12,32H,3,7,13-14H2,1-2H3,(H,29,30).
What are the key properties of 3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide?
3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide has a molecular weight of 466.49 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-fluorophenyl)-N-[[4-(hydroxymethyl)-1H-pyrazolo[4,5-c]pyridin-7-yl]methyl]-N-methyl-5-propoxybenzamide is sourced from PubChem (CID 171106879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).