3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

C27H25FN4O5 — CID 117075009

IUPAC3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(F)c4)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C27H25FN4O5/c1-35-23-13-20(14-24(36-2)26(23)37-3)31-27(34)18-7-5-9-22(12-18)32-16-21(15-29-32)30-25(33)11-17-6-4-8-19(28)10-17/h4-10,12-16H,11H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyGUDWFOSPKVXOKF-UHFFFAOYSA-N
MW504.52 g/mol
LogP4.47
Rot. Bonds9

About 3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 117075009) has the molecular formula C27H25FN4O5 and a molecular weight of 504.52 g/mol. Its IUPAC name is 3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID117075009
Molecular FormulaC27H25FN4O5
Molecular Weight504.52 g/mol
Exact Mass504.18
IUPAC Name3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(F)c4)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C27H25FN4O5/c1-35-23-13-20(14-24(36-2)26(23)37-3)31-27(34)18-7-5-9-22(12-18)32-16-21(15-29-32)30-25(33)11-17-6-4-8-19(28)10-17/h4-10,12-16H,11H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyGUDWFOSPKVXOKF-UHFFFAOYSA-N
XLogP4.47
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (CID 117075009) is 3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(F)c4)cn3)c2)cc(OC)c1OC.
What is the InChIKey of 3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is GUDWFOSPKVXOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O5/c1-35-23-13-20(14-24(36-2)26(23)37-3)31-27(34)18-7-5-9-22(12-18)32-16-21(15-29-32)30-25(33)11-17-6-4-8-19(28)10-17/h4-10,12-16H,11H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of 3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 504.52 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-fluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 117075009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).