2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide

C25H31FN4O3 — CID 66591535

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide
SMILESCNC(=O)CN(CCc1ccc(OCc2cccc(F)c2)c(OC)c1)Cc1cc(C)nn1C
InChIInChI=1S/C25H31FN4O3/c1-18-12-22(29(3)28-18)15-30(16-25(31)27-2)11-10-19-8-9-23(24(14-19)32-4)33-17-20-6-5-7-21(26)13-20/h5-9,12-14H,10-11,15-17H2,1-4H3,(H,27,31)
InChIKeyBXAMSUHQDHCYSF-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.25
Rot. Bonds11

About 2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide

2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide (PubChem CID 66591535) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide
PubChem CID66591535
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide
SMILESCNC(=O)CN(CCc1ccc(OCc2cccc(F)c2)c(OC)c1)Cc1cc(C)nn1C
InChIInChI=1S/C25H31FN4O3/c1-18-12-22(29(3)28-18)15-30(16-25(31)27-2)11-10-19-8-9-23(24(14-19)32-4)33-17-20-6-5-7-21(26)13-20/h5-9,12-14H,10-11,15-17H2,1-4H3,(H,27,31)
InChIKeyBXAMSUHQDHCYSF-UHFFFAOYSA-N
XLogP3.25
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide (CID 66591535) is 2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide is CNC(=O)CN(CCc1ccc(OCc2cccc(F)c2)c(OC)c1)Cc1cc(C)nn1C.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide?
The InChIKey is BXAMSUHQDHCYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-18-12-22(29(3)28-18)15-30(16-25(31)27-2)11-10-19-8-9-23(24(14-19)32-4)33-17-20-6-5-7-21(26)13-20/h5-9,12-14H,10-11,15-17H2,1-4H3,(H,27,31).
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide?
2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide has a molecular weight of 454.55 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]-N-methylacetamide is sourced from PubChem (CID 66591535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).