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

C13H12F3N3O3 — CID 7299266

IUPACmethyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)[C@]1(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)/t12-/m0/s1
InChIKeyPRUTUKJEANDINO-LBPRGKRZSA-N
MW315.25 g/mol
LogP1.37
Rot. Bonds3

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

methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 7299266) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID7299266
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Namemethyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)[C@]1(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)/t12-/m0/s1
InChIKeyPRUTUKJEANDINO-LBPRGKRZSA-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

2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 3885378
methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 7310807
2-phenylpropan-2-yl pyrimidine-2-carboxylate
CID 90711352
methyl 2,2-dimethyl-3-oxo-3-(pyridin-2-ylamino)propanoate
CID 115174756
methyl 5-methyl-3-(pyridine-2-carbonylamino)-1H-pyrrole-2-carboxylate
CID 166201187
methyl 6'-methyl-2'-pyridin-2-ylspiro[1,2-dihydroindene-3,4'-1H-pyrimidine]-5'-carboxylate
CID 71622604
methyl 4-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]benzoate
CID 108525910
3,3,3-trifluoro-N-pyridin-2-yl-2,2-bis(trifluoromethyl)propanamide
CID 71672608
methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 7320245
methyl 3-oxo-2-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 102143711
methyl 2-hydroxy-3-(pyridin-2-ylamino)benzoate
CID 70821740
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 7299266) is methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)[C@]1(Nc1ccccn1)C(F)(F)F.
What is the InChIKey of methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is PRUTUKJEANDINO-LBPRGKRZSA-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)/t12-/m0/s1.
What are the key properties of methyl (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl (4S)-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 (4S)-2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7299266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).