methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate

C17H17F3N2O3S — CID 46813070

IUPACmethyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C17H17F3N2O3S/c1-8-13(16(24)25-4)9(2)22-14(8)15(23)10(3)26-12-6-5-11(7-21-12)17(18,19)20/h5-7,10,22H,1-4H3
InChIKeyAYCTWIXIBRATIT-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.20
Rot. Bonds5

About methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46813070) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID46813070
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Namemethyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C17H17F3N2O3S/c1-8-13(16(24)25-4)9(2)22-14(8)15(23)10(3)26-12-6-5-11(7-21-12)17(18,19)20/h5-7,10,22H,1-4H3
InChIKeyAYCTWIXIBRATIT-UHFFFAOYSA-N
XLogP4.20
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,4-dimethyl-5-[(2R)-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7838464
1-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43426391
methyl 5-[(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40708982
(2R)-N-cyclopropyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 95900158
methyl 5-[2-[[5-[1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18775862
methyl 2,4-dimethyl-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55721389
N-cyclopentyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 51184992
methyl 5-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7562566
methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 46694746
methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24528306
methyl 5-[(2S)-2-(4-tert-butylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7891890
methyl 5-[(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7770608

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate (CID 46813070) is methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AYCTWIXIBRATIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-8-13(16(24)25-4)9(2)22-14(8)15(23)10(3)26-12-6-5-11(7-21-12)17(18,19)20/h5-7,10,22H,1-4H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46813070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).