ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate

C25H25FN4O2 — CID 139553310

IUPACethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]ccc23)n1C1CCCCC1
InChIInChI=1S/C25H25FN4O2/c1-2-32-25(31)24-29-21(16-8-10-17(26)11-9-16)22(30(24)18-6-4-3-5-7-18)19-12-14-27-23-20(19)13-15-28-23/h8-15,18H,2-7H2,1H3,(H,27,28)
InChIKeyCGVDIFFKAAGEIO-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.91
Rot. Bonds5

About ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate

ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate (PubChem CID 139553310) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate
PubChem CID139553310
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Nameethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]ccc23)n1C1CCCCC1
InChIInChI=1S/C25H25FN4O2/c1-2-32-25(31)24-29-21(16-8-10-17(26)11-9-16)22(30(24)18-6-4-3-5-7-18)19-12-14-27-23-20(19)13-15-28-23/h8-15,18H,2-7H2,1H3,(H,27,28)
InChIKeyCGVDIFFKAAGEIO-UHFFFAOYSA-N
XLogP5.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate (CID 139553310) is ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate is CCOC(=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]ccc23)n1C1CCCCC1.
What is the InChIKey of ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate?
The InChIKey is CGVDIFFKAAGEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-2-32-25(31)24-29-21(16-8-10-17(26)11-9-16)22(30(24)18-6-4-3-5-7-18)19-12-14-27-23-20(19)13-15-28-23/h8-15,18H,2-7H2,1H3,(H,27,28).
What are the key properties of ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate?
ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazole-2-carboxylate is sourced from PubChem (CID 139553310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).