methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C13H11ClF3N3O3 — CID 2962151

IUPACmethyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(Nc1ccc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C13H11ClF3N3O3/c1-6-9(10(21)23-2)12(11(22)19-6,13(15,16)17)20-8-4-3-7(14)5-18-8/h3-5H,1-2H3,(H,18,20)(H,19,22)
InChIKeyHQRJRPHHZTYANG-UHFFFAOYSA-N
MW349.70 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 2962151) has the molecular formula C13H11ClF3N3O3 and a molecular weight of 349.70 g/mol. Its IUPAC name is methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID2962151
Molecular FormulaC13H11ClF3N3O3
Molecular Weight349.70 g/mol
Exact Mass349.04
IUPAC Namemethyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(Nc1ccc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C13H11ClF3N3O3/c1-6-9(10(21)23-2)12(11(22)19-6,13(15,16)17)20-8-4-3-7(14)5-18-8/h3-5H,1-2H3,(H,18,20)(H,19,22)
InChIKeyHQRJRPHHZTYANG-UHFFFAOYSA-N
XLogP2.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

4-[(5-chloropyridin-2-yl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile
CID 3598826
methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 3971018
Methyl 2-[(5-chloropyridin-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 4143898
Ethyl 3-[(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)amino]-2-butenoate
CID 6179400
ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate
CID 70320008
Methyl 4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-4-oxobutanoate
CID 89444407
methyl (2R)-2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 1717004
methyl (2S)-2-[(5-chloro-2-pyridinyl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 1717006
methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 2217067
methyl (3S,4R)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 2217069
Ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]but-2-enoate
CID 4663605
methyl (3R,4S)-4-[(5-chloropyridin-1-ium-2-yl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 5649889

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 2962151) is methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)C1(Nc1ccc(Cl)cn1)C(F)(F)F.
What is the InChIKey of methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is HQRJRPHHZTYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3/c1-6-9(10(21)23-2)12(11(22)19-6,13(15,16)17)20-8-4-3-7(14)5-18-8/h3-5H,1-2H3,(H,18,20)(H,19,22).
What are the key properties of methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 349.70 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2962151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).