[4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate

C57H58F2N12O9 — CID 159997142

IUPAC[4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate
SMILESCC(F)c1ccc(COC(=O)N2CCO[C@H](c3nc4ncccc4[nH]3)C2)cc1.Cc1ccc(COC(=O)N2CCO[C@H](c3nc4ncccc4[nH]3)C2)cc1.O=C(OCc1ccccc1F)N1CCO[C@H](c2nc3ncccc3[nH]2)C1
InChIInChI=1S/C20H21FN4O3.C19H20N4O3.C18H17FN4O3/c1-13(21)15-6-4-14(5-7-15)12-28-20(26)25-9-10-27-17(11-25)19-23-16-3-2-8-22-18(16)24-19;1-13-4-6-14(7-5-13)12-26-19(24)23-9-10-25-16(11-23)18-21-15-3-2-8-20-17(15)22-18;19-13-5-2-1-4-12(13)11-26-18(24)23-8-9-25-15(10-23)17-21-14-6-3-7-20-16(14)22-17/h2-8,13,17H,9-12H2,1H3,(H,22,23,24);2-8,16H,9-12H2,1H3,(H,20,21,22);1-7,15H,8-11H2,(H,20,21,22)/t13?,17-;16-;15-/m000/s1
InChIKeyOHRJDUHYEASNMP-RJALBYOISA-N
MW1093.16 g/mol
LogP9.48
Rot. Bonds10

About [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate

[4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate (PubChem CID 159997142) has the molecular formula C57H58F2N12O9 and a molecular weight of 1093.16 g/mol. Its IUPAC name is [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate
PubChem CID159997142
Molecular FormulaC57H58F2N12O9
Molecular Weight1093.16 g/mol
Exact Mass1092.44
IUPAC Name[4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate
SMILESCC(F)c1ccc(COC(=O)N2CCO[C@H](c3nc4ncccc4[nH]3)C2)cc1.Cc1ccc(COC(=O)N2CCO[C@H](c3nc4ncccc4[nH]3)C2)cc1.O=C(OCc1ccccc1F)N1CCO[C@H](c2nc3ncccc3[nH]2)C1
InChIInChI=1S/C20H21FN4O3.C19H20N4O3.C18H17FN4O3/c1-13(21)15-6-4-14(5-7-15)12-28-20(26)25-9-10-27-17(11-25)19-23-16-3-2-8-22-18(16)24-19;1-13-4-6-14(7-5-13)12-26-19(24)23-9-10-25-16(11-23)18-21-15-3-2-8-20-17(15)22-18;19-13-5-2-1-4-12(13)11-26-18(24)23-8-9-25-15(10-23)17-21-14-6-3-7-20-16(14)22-17/h2-8,13,17H,9-12H2,1H3,(H,22,23,24);2-8,16H,9-12H2,1H3,(H,20,21,22);1-7,15H,8-11H2,(H,20,21,22)/t13?,17-;16-;15-/m000/s1
InChIKeyOHRJDUHYEASNMP-RJALBYOISA-N
XLogP9.48
TPSA241.02 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.16
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
The IUPAC name of [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate (CID 159997142) is [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate.
What is the SMILES notation for [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
The canonical SMILES for [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate is CC(F)c1ccc(COC(=O)N2CCO[C@H](c3nc4ncccc4[nH]3)C2)cc1.Cc1ccc(COC(=O)N2CCO[C@H](c3nc4ncccc4[nH]3)C2)cc1.O=C(OCc1ccccc1F)N1CCO[C@H](c2nc3ncccc3[nH]2)C1.
What is the InChIKey of [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
The InChIKey is OHRJDUHYEASNMP-RJALBYOISA-N. The full InChI is InChI=1S/C20H21FN4O3.C19H20N4O3.C18H17FN4O3/c1-13(21)15-6-4-14(5-7-15)12-28-20(26)25-9-10-27-17(11-25)19-23-16-3-2-8-22-18(16)24-19;1-13-4-6-14(7-5-13)12-26-19(24)23-9-10-25-16(11-23)18-21-15-3-2-8-20-17(15)22-18;19-13-5-2-1-4-12(13)11-26-18(24)23-8-9-25-15(10-23)17-21-14-6-3-7-20-16(14)22-17/h2-8,13,17H,9-12H2,1H3,(H,22,23,24);2-8,16H,9-12H2,1H3,(H,20,21,22);1-7,15H,8-11H2,(H,20,21,22)/t13?,17-;16-;15-/m000/s1.
What are the key properties of [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
[4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate has a molecular weight of 1093.16 g/mol, XLogP of 9.48, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-fluoroethyl)phenyl]methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(2-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate;(4-methylphenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate is sourced from PubChem (CID 159997142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).