1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol

C16H19FN6O — CID 167834795

IUPAC1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
SMILESCCn1c(CN2CCC(O)(c3cn[nH]n3)C2)nc2cc(F)ccc21
InChIInChI=1S/C16H19FN6O/c1-2-23-13-4-3-11(17)7-12(13)19-15(23)9-22-6-5-16(24,10-22)14-8-18-21-20-14/h3-4,7-8,24H,2,5-6,9-10H2,1H3,(H,18,20,21)
InChIKeyMKXFBQGQMLCTOI-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.41
Rot. Bonds4

About 1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol

1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol (PubChem CID 167834795) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
PubChem CID167834795
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
SMILESCCn1c(CN2CCC(O)(c3cn[nH]n3)C2)nc2cc(F)ccc21
InChIInChI=1S/C16H19FN6O/c1-2-23-13-4-3-11(17)7-12(13)19-15(23)9-22-6-5-16(24,10-22)14-8-18-21-20-14/h3-4,7-8,24H,2,5-6,9-10H2,1H3,(H,18,20,21)
InChIKeyMKXFBQGQMLCTOI-UHFFFAOYSA-N
XLogP1.41
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of 1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol (CID 167834795) is 1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for 1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol is CCn1c(CN2CCC(O)(c3cn[nH]n3)C2)nc2cc(F)ccc21.
What is the InChIKey of 1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The InChIKey is MKXFBQGQMLCTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O/c1-2-23-13-4-3-11(17)7-12(13)19-15(23)9-22-6-5-16(24,10-22)14-8-18-21-20-14/h3-4,7-8,24H,2,5-6,9-10H2,1H3,(H,18,20,21).
What are the key properties of 1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol has a molecular weight of 330.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 167834795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).