methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C24H18F2N4O5 — CID 21081728

IUPACmethyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2nccc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C24H18F2N4O5/c1-34-23(32)16-12-28-22-21(16)19(8-9-27-22)35-18-7-6-15(11-17(18)26)29-24(33)30-20(31)10-13-2-4-14(25)5-3-13/h2-9,11-12H,10H2,1H3,(H,27,28)(H2,29,30,31,33)
InChIKeyDXKBUNHVRDQHHI-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.31
Rot. Bonds6

About methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 21081728) has the molecular formula C24H18F2N4O5 and a molecular weight of 480.43 g/mol. Its IUPAC name is methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID21081728
Molecular FormulaC24H18F2N4O5
Molecular Weight480.43 g/mol
Exact Mass480.12
IUPAC Namemethyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2nccc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C24H18F2N4O5/c1-34-23(32)16-12-28-22-21(16)19(8-9-27-22)35-18-7-6-15(11-17(18)26)29-24(33)30-20(31)10-13-2-4-14(25)5-3-13/h2-9,11-12H,10H2,1H3,(H,27,28)(H2,29,30,31,33)
InChIKeyDXKBUNHVRDQHHI-UHFFFAOYSA-N
XLogP4.31
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 21081728) is methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c[nH]c2nccc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12.
What is the InChIKey of methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is DXKBUNHVRDQHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O5/c1-34-23(32)16-12-28-22-21(16)19(8-9-27-22)35-18-7-6-15(11-17(18)26)29-24(33)30-20(31)10-13-2-4-14(25)5-3-13/h2-9,11-12H,10H2,1H3,(H,27,28)(H2,29,30,31,33).
What are the key properties of methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 480.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 21081728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).