ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate

C20H17FN4O2 — CID 139552457

IUPACethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1cnc(-c2ccc(F)cc2)c1-c1ccnc2[nH]ccc12
InChIInChI=1S/C20H17FN4O2/c1-2-27-17(26)11-25-12-24-18(13-3-5-14(21)6-4-13)19(25)15-7-9-22-20-16(15)8-10-23-20/h3-10,12H,2,11H2,1H3,(H,22,23)
InChIKeyKYVXKQWDVLWVEA-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.80
Rot. Bonds5

About ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate

ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate (PubChem CID 139552457) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate
PubChem CID139552457
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1cnc(-c2ccc(F)cc2)c1-c1ccnc2[nH]ccc12
InChIInChI=1S/C20H17FN4O2/c1-2-27-17(26)11-25-12-24-18(13-3-5-14(21)6-4-13)19(25)15-7-9-22-20-16(15)8-10-23-20/h3-10,12H,2,11H2,1H3,(H,22,23)
InChIKeyKYVXKQWDVLWVEA-UHFFFAOYSA-N
XLogP3.80
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate (CID 139552457) is ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate is CCOC(=O)Cn1cnc(-c2ccc(F)cc2)c1-c1ccnc2[nH]ccc12.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate?
The InChIKey is KYVXKQWDVLWVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-2-27-17(26)11-25-12-24-18(13-3-5-14(21)6-4-13)19(25)15-7-9-22-20-16(15)8-10-23-20/h3-10,12H,2,11H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate?
ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate has a molecular weight of 364.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]acetate is sourced from PubChem (CID 139552457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).