methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C13H12F3N3O3 — CID 3971018

IUPACmethyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C13H12F3N3O3/c1-7-9(10(20)22-2)12(11(21)18-7,13(14,15)16)19-8-5-3-4-6-17-8/h3-6H,1-2H3,(H,17,19)(H,18,21)
InChIKeyPRUTUKJEANDINO-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.37
Rot. Bonds3

About methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 3971018) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID3971018
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Namemethyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(Nc1ccccn1)C(F)(F)F
InChIInChI=1S/C13H12F3N3O3/c1-7-9(10(20)22-2)12(11(21)18-7,13(14,15)16)19-8-5-3-4-6-17-8/h3-6H,1-2H3,(H,17,19)(H,18,21)
InChIKeyPRUTUKJEANDINO-UHFFFAOYSA-N
XLogP1.37
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2962151
methyl 2-methyl-5-oxo-4-[(pyridin-3-ylcarbonyl)amino]-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 3236447
methyl 4-(isonicotinoylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 4917950
ethyl 4-(cyclohexylamino)-5-oxo-1-pyridin-2-yl-2H-pyrrole-3-carboxylate
CID 66572410
Methyl 4-oxo-4[[5-(trifluoromethyl)-2-pyridyl]amino]butanoate
CID 84421469
Methyl 4-[[5-(difluoromethyl)pyridin-2-yl]amino]-4-oxobutanoate
CID 89444262
Methyl 4-oxo-4-[[5-(1,1,2,2,2-pentafluoroethyl)pyridin-2-yl]amino]butanoate
CID 89445344
Methyl 4-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyridin-2-yl]amino]-4-oxobutanoate
CID 90010156
[5-Fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]hexa-2,4-dienyl] acetate
CID 123533529
methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate
CID 142419802
Ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate
CID 156841174
ethyl (E)-4,4,4-trifluoro-2-methyl-3-(pyridin-2-ylamino)but-2-enoate
CID 170280408

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 3971018) is methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)C1(Nc1ccccn1)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is PRUTUKJEANDINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-7-9(10(20)22-2)12(11(21)18-7,13(14,15)16)19-8-5-3-4-6-17-8/h3-6H,1-2H3,(H,17,19)(H,18,21).
What are the key properties of methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3971018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).