2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone

C19H18FN5O — CID 16674722

IUPAC2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1CCCC1c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C19H18FN5O/c20-15-5-2-1-4-14(15)12-17(26)25-11-3-6-16(25)19-22-18(23-24-19)13-7-9-21-10-8-13/h1-2,4-5,7-10,16H,3,6,11-12H2,(H,22,23,24)
InChIKeyPGVCGMCNCVBLGK-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.91
Rot. Bonds4

About 2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone

2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 16674722) has the molecular formula C19H18FN5O and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID16674722
Molecular FormulaC19H18FN5O
Molecular Weight351.38 g/mol
Exact Mass351.15
IUPAC Name2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1CCCC1c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C19H18FN5O/c20-15-5-2-1-4-14(15)12-17(26)25-11-3-6-16(25)19-22-18(23-24-19)13-7-9-21-10-8-13/h1-2,4-5,7-10,16H,3,6,11-12H2,(H,22,23,24)
InChIKeyPGVCGMCNCVBLGK-UHFFFAOYSA-N
XLogP2.91
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone (CID 16674722) is 2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1F)N1CCCC1c1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is PGVCGMCNCVBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c20-15-5-2-1-4-14(15)12-17(26)25-11-3-6-16(25)19-22-18(23-24-19)13-7-9-21-10-8-13/h1-2,4-5,7-10,16H,3,6,11-12H2,(H,22,23,24).
What are the key properties of 2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone?
2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 351.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 16674722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).