1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

C19H22F3N3O6 — CID 162562267

IUPAC1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate
SMILESCOC(=O)c1cn(C(=O)OC(C)(C)C)c2nccc(C/N=C(\CC(F)(F)F)C(O)O)c12
InChIInChI=1S/C19H22F3N3O6/c1-18(2,3)31-17(29)25-9-11(16(28)30-4)13-10(5-6-23-14(13)25)8-24-12(15(26)27)7-19(20,21)22/h5-6,9,15,26-27H,7-8H2,1-4H3/b24-12+
InChIKeySVNSTTRKKQDLPN-WYMPLXKRSA-N
MW445.39 g/mol
LogP2.81
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate (PubChem CID 162562267) has the molecular formula C19H22F3N3O6 and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate
PubChem CID162562267
Molecular FormulaC19H22F3N3O6
Molecular Weight445.39 g/mol
Exact Mass445.15
IUPAC Name1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate
SMILESCOC(=O)c1cn(C(=O)OC(C)(C)C)c2nccc(C/N=C(\CC(F)(F)F)C(O)O)c12
InChIInChI=1S/C19H22F3N3O6/c1-18(2,3)31-17(29)25-9-11(16(28)30-4)13-10(5-6-23-14(13)25)8-24-12(15(26)27)7-19(20,21)22/h5-6,9,15,26-27H,7-8H2,1-4H3/b24-12+
InChIKeySVNSTTRKKQDLPN-WYMPLXKRSA-N
XLogP2.81
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate 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

2-[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-4-yl]methylamino]-3-methylpentanoic acid
CID 76744051
1-O-tert-butyl 3-O-methyl 4-iodoindole-1,3-dicarboxylate
CID 23651218
4-formyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 141284239
methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 158658547
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
methyl 3-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-4-carboxylate
CID 156518071
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494
tert-butyl 3-(iodomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 11132071
CID 167467608
CID 167467608
methyl 3-amino-2-(difluoromethyl)pyridine-4-carboxylate
CID 130094864
tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate
CID 147197197
1-O-tert-butyl 3-O-methyl 2-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylpyrrole-1,3-dicarboxylate
CID 71762424

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate (CID 162562267) is 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate is COC(=O)c1cn(C(=O)OC(C)(C)C)c2nccc(C/N=C(\CC(F)(F)F)C(O)O)c12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate?
The InChIKey is SVNSTTRKKQDLPN-WYMPLXKRSA-N. The full InChI is InChI=1S/C19H22F3N3O6/c1-18(2,3)31-17(29)25-9-11(16(28)30-4)13-10(5-6-23-14(13)25)8-24-12(15(26)27)7-19(20,21)22/h5-6,9,15,26-27H,7-8H2,1-4H3/b24-12+.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate has a molecular weight of 445.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-[[(4,4,4-trifluoro-1,1-dihydroxybutan-2-ylidene)amino]methyl]pyrrolo[2,3-b]pyridine-1,3-dicarboxylate is sourced from PubChem (CID 162562267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).