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

C17H18F2N2O3 — CID 53091727

IUPACmethyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(CN(C)C(=O)c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C17H18F2N2O3/c1-9-12(10(2)20-15(9)17(23)24-4)8-21(3)16(22)11-5-6-13(18)14(19)7-11/h5-7,20H,8H2,1-4H3
InChIKeyOOMZPKARTCIROM-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.97
Rot. Bonds4

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

methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091727) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091727
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(CN(C)C(=O)c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C17H18F2N2O3/c1-9-12(10(2)20-15(9)17(23)24-4)8-21(3)16(22)11-5-6-13(18)14(19)7-11/h5-7,20H,8H2,1-4H3
InChIKeyOOMZPKARTCIROM-UHFFFAOYSA-N
XLogP2.97
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091727) is methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(CN(C)C(=O)c2ccc(F)c(F)c2)c1C.
What is the InChIKey of methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is OOMZPKARTCIROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-9-12(10(2)20-15(9)17(23)24-4)8-21(3)16(22)11-5-6-13(18)14(19)7-11/h5-7,20H,8H2,1-4H3.
What are the key properties of methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3,4-difluorobenzoyl)-methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).