methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate

C20H20F2N2O2 — CID 67229071

IUPACmethyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(C(CC(C)C)c2cc3cc(F)cnc3[nH]2)cc1F
InChIInChI=1S/C20H20F2N2O2/c1-11(2)6-16(12-4-5-15(17(22)8-12)20(25)26-3)18-9-13-7-14(21)10-23-19(13)24-18/h4-5,7-11,16H,6H2,1-3H3,(H,23,24)
InChIKeyDSKYUXAUULGBOW-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.81
Rot. Bonds5

About methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate

methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate (PubChem CID 67229071) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate
PubChem CID67229071
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namemethyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc(C(CC(C)C)c2cc3cc(F)cnc3[nH]2)cc1F
InChIInChI=1S/C20H20F2N2O2/c1-11(2)6-16(12-4-5-15(17(22)8-12)20(25)26-3)18-9-13-7-14(21)10-23-19(13)24-18/h4-5,7-11,16H,6H2,1-3H3,(H,23,24)
InChIKeyDSKYUXAUULGBOW-UHFFFAOYSA-N
XLogP4.81
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate (CID 67229071) is methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate is COC(=O)c1ccc(C(CC(C)C)c2cc3cc(F)cnc3[nH]2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate?
The InChIKey is DSKYUXAUULGBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-11(2)6-16(12-4-5-15(17(22)8-12)20(25)26-3)18-9-13-7-14(21)10-23-19(13)24-18/h4-5,7-11,16H,6H2,1-3H3,(H,23,24).
What are the key properties of methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate?
methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate has a molecular weight of 358.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methylbutyl]benzoate is sourced from PubChem (CID 67229071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).