methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H22FN3O4 — CID 4794257

IUPACmethyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c1C
InChIInChI=1S/C19H22FN3O4/c1-11-17(19(26)27-4)12(2)21-18(11)15(24)9-23(3)10-16(25)22-14-7-5-6-13(20)8-14/h5-8,21H,9-10H2,1-4H3,(H,22,25)
InChIKeyZTLUQENWLXKFKM-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.31
Rot. Bonds7

About methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4794257) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4794257
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Namemethyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c1C
InChIInChI=1S/C19H22FN3O4/c1-11-17(19(26)27-4)12(2)21-18(11)15(24)9-23(3)10-16(25)22-14-7-5-6-13(20)8-14/h5-8,21H,9-10H2,1-4H3,(H,22,25)
InChIKeyZTLUQENWLXKFKM-UHFFFAOYSA-N
XLogP2.31
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 4794257) is methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)Nc2cccc(F)c2)c1C.
What is the InChIKey of methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZTLUQENWLXKFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-11-17(19(26)27-4)12(2)21-18(11)15(24)9-23(3)10-16(25)22-14-7-5-6-13(20)8-14/h5-8,21H,9-10H2,1-4H3,(H,22,25).
What are the key properties of methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4794257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).