methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate

C28H24F2N4O5S — CID 86290705

IUPACmethyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)C1
InChIInChI=1S/C28H24F2N4O5S/c1-15-3-5-18(29)21(11-15)33-28(37)32-20-6-4-17(12-19(20)30)39-23-7-9-31-22-13-24(40-25(22)23)26(35)34-10-8-16(14-34)27(36)38-2/h3-7,9,11-13,16H,8,10,14H2,1-2H3,(H2,32,33,37)
InChIKeyZYOXZBUWXWSWBB-UHFFFAOYSA-N
MW566.59 g/mol
LogP5.95
Rot. Bonds6

About methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate

methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate (PubChem CID 86290705) has the molecular formula C28H24F2N4O5S and a molecular weight of 566.59 g/mol. Its IUPAC name is methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate
PubChem CID86290705
Molecular FormulaC28H24F2N4O5S
Molecular Weight566.59 g/mol
Exact Mass566.14
IUPAC Namemethyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)C1
InChIInChI=1S/C28H24F2N4O5S/c1-15-3-5-18(29)21(11-15)33-28(37)32-20-6-4-17(12-19(20)30)39-23-7-9-31-22-13-24(40-25(22)23)26(35)34-10-8-16(14-34)27(36)38-2/h3-7,9,11-13,16H,8,10,14H2,1-2H3,(H2,32,33,37)
InChIKeyZYOXZBUWXWSWBB-UHFFFAOYSA-N
XLogP5.95
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate (CID 86290705) is methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)c(F)c4)c3s2)C1.
What is the InChIKey of methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate?
The InChIKey is ZYOXZBUWXWSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O5S/c1-15-3-5-18(29)21(11-15)33-28(37)32-20-6-4-17(12-19(20)30)39-23-7-9-31-22-13-24(40-25(22)23)26(35)34-10-8-16(14-34)27(36)38-2/h3-7,9,11-13,16H,8,10,14H2,1-2H3,(H2,32,33,37).
What are the key properties of methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate?
methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate has a molecular weight of 566.59 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 86290705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).