propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate

C23H23FN4O2 — CID 166815051

IUPACpropan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate
SMILESCCc1ccc2cc(-c3nc4cc(C(=O)OC(C)C)c(F)cc4n3C3CC3)[nH]c2n1
InChIInChI=1S/C23H23FN4O2/c1-4-14-6-5-13-9-19(26-21(13)25-14)22-27-18-10-16(23(29)30-12(2)3)17(24)11-20(18)28(22)15-7-8-15/h5-6,9-12,15H,4,7-8H2,1-3H3,(H,25,26)
InChIKeySQHAJHIXSREDME-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.18
Rot. Bonds5

About propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate

propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate (PubChem CID 166815051) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate
PubChem CID166815051
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Namepropan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate
SMILESCCc1ccc2cc(-c3nc4cc(C(=O)OC(C)C)c(F)cc4n3C3CC3)[nH]c2n1
InChIInChI=1S/C23H23FN4O2/c1-4-14-6-5-13-9-19(26-21(13)25-14)22-27-18-10-16(23(29)30-12(2)3)17(24)11-20(18)28(22)15-7-8-15/h5-6,9-12,15H,4,7-8H2,1-3H3,(H,25,26)
InChIKeySQHAJHIXSREDME-UHFFFAOYSA-N
XLogP5.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate?
The IUPAC name of propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate (CID 166815051) is propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate?
The canonical SMILES for propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate is CCc1ccc2cc(-c3nc4cc(C(=O)OC(C)C)c(F)cc4n3C3CC3)[nH]c2n1.
What is the InChIKey of propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate?
The InChIKey is SQHAJHIXSREDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-4-14-6-5-13-9-19(26-21(13)25-14)22-27-18-10-16(23(29)30-12(2)3)17(24)11-20(18)28(22)15-7-8-15/h5-6,9-12,15H,4,7-8H2,1-3H3,(H,25,26).
What are the key properties of propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate?
propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-cyclopropyl-2-(6-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-6-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 166815051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).