2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid

C17H19FN4O2 — CID 138003680

IUPAC2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCN2CC=C(c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C17H19FN4O2/c18-15-3-1-13(2-4-15)14-5-8-21(9-6-14)10-7-16-11-22(20-19-16)12-17(23)24/h1-5,11H,6-10,12H2,(H,23,24)
InChIKeyMHNUANQMRQJMQC-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.83
Rot. Bonds6

About 2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid

2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid (PubChem CID 138003680) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid
PubChem CID138003680
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCN2CC=C(c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C17H19FN4O2/c18-15-3-1-13(2-4-15)14-5-8-21(9-6-14)10-7-16-11-22(20-19-16)12-17(23)24/h1-5,11H,6-10,12H2,(H,23,24)
InChIKeyMHNUANQMRQJMQC-UHFFFAOYSA-N
XLogP1.83
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid (CID 138003680) is 2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CCN2CC=C(c3ccc(F)cc3)CC2)nn1.
What is the InChIKey of 2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid?
The InChIKey is MHNUANQMRQJMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c18-15-3-1-13(2-4-15)14-5-8-21(9-6-14)10-7-16-11-22(20-19-16)12-17(23)24/h1-5,11H,6-10,12H2,(H,23,24).
What are the key properties of 2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid?
2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid has a molecular weight of 330.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 138003680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).