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

C27H24F2N4O5 — CID 117074986

IUPAC3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Cc4ccc(F)c(F)c4)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C27H24F2N4O5/c1-36-23-12-18(13-24(37-2)26(23)38-3)32-27(35)17-5-4-6-20(11-17)33-15-19(14-30-33)31-25(34)10-16-7-8-21(28)22(29)9-16/h4-9,11-15H,10H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyIHEQLJPNPAHSGK-UHFFFAOYSA-N
MW522.51 g/mol
LogP4.61
Rot. Bonds9

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

3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 117074986) has the molecular formula C27H24F2N4O5 and a molecular weight of 522.51 g/mol. Its IUPAC name is 3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID117074986
Molecular FormulaC27H24F2N4O5
Molecular Weight522.51 g/mol
Exact Mass522.17
IUPAC Name3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Cc4ccc(F)c(F)c4)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C27H24F2N4O5/c1-36-23-12-18(13-24(37-2)26(23)38-3)32-27(35)17-5-4-6-20(11-17)33-15-19(14-30-33)31-25(34)10-16-7-8-21(28)22(29)9-16/h4-9,11-15H,10H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyIHEQLJPNPAHSGK-UHFFFAOYSA-N
XLogP4.61
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (CID 117074986) is 3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Cc4ccc(F)c(F)c4)cn3)c2)cc(OC)c1OC.
What is the InChIKey of 3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is IHEQLJPNPAHSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O5/c1-36-23-12-18(13-24(37-2)26(23)38-3)32-27(35)17-5-4-6-20(11-17)33-15-19(14-30-33)31-25(34)10-16-7-8-21(28)22(29)9-16/h4-9,11-15H,10H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of 3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 522.51 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3,4-difluorophenyl)acetyl]amino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 117074986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).