methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C25H26FN3O4 — CID 42677550

IUPACmethyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2cccnc2)C(=O)c2cccc(F)c2)c(C)n1C
InChIInChI=1S/C25H26FN3O4/c1-15-21(16(2)28(4)22(15)25(32)33-5)23(30)17(3)29(14-18-8-7-11-27-13-18)24(31)19-9-6-10-20(26)12-19/h6-13,17H,14H2,1-5H3
InChIKeyCZZVYRNGJJEFBE-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.88
Rot. Bonds7

About methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677550) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42677550
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Namemethyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(Cc2cccnc2)C(=O)c2cccc(F)c2)c(C)n1C
InChIInChI=1S/C25H26FN3O4/c1-15-21(16(2)28(4)22(15)25(32)33-5)23(30)17(3)29(14-18-8-7-11-27-13-18)24(31)19-9-6-10-20(26)12-19/h6-13,17H,14H2,1-5H3
InChIKeyCZZVYRNGJJEFBE-UHFFFAOYSA-N
XLogP3.88
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144576
ethyl 1,3,5-trimethyl-4-[2-[propan-2-ylcarbamoyl(pyridin-3-ylmethyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42679989
methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677565
methyl 4-[2-[(4-fluorophenyl)methyl-(4-pentylbenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130179
methyl 4-[2-[(3-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677500
methyl 4-[2-[acetyl(pyridin-3-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42823176
methyl 4-[2-[(3-methoxybenzoyl)-propan-2-ylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677448
methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675911
methyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130184
ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666698
methyl 4-[(2R)-2-[benzoyl(propan-2-yl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144355
3-chloro-4-[(1S)-1-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]ethyl]benzamide
CID 166870479

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677550) is methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)C(C)N(Cc2cccnc2)C(=O)c2cccc(F)c2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is CZZVYRNGJJEFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-15-21(16(2)28(4)22(15)25(32)33-5)23(30)17(3)29(14-18-8-7-11-27-13-18)24(31)19-9-6-10-20(26)12-19/h6-13,17H,14H2,1-5H3.
What are the key properties of methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).