2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid

C25H23FN6O3 — CID 71611593

IUPAC2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ncc(-c3ccc(-c4n[nH]c(-c5cccc(F)c5)n4)cn3)cn2)CC1
InChIInChI=1S/C25H23FN6O3/c26-19-3-1-2-16(11-19)23-30-24(32-31-23)17-6-9-21(27-12-17)18-13-28-25(29-14-18)35-20-7-4-15(5-8-20)10-22(33)34/h1-3,6,9,11-15,20H,4-5,7-8,10H2,(H,33,34)(H,30,31,32)
InChIKeyVTCDAHXUTXCURX-UHFFFAOYSA-N
MW474.50 g/mol
LogP4.54
Rot. Bonds7

About 2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid

2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid (PubChem CID 71611593) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
PubChem CID71611593
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ncc(-c3ccc(-c4n[nH]c(-c5cccc(F)c5)n4)cn3)cn2)CC1
InChIInChI=1S/C25H23FN6O3/c26-19-3-1-2-16(11-19)23-30-24(32-31-23)17-6-9-21(27-12-17)18-13-28-25(29-14-18)35-20-7-4-15(5-8-20)10-22(33)34/h1-3,6,9,11-15,20H,4-5,7-8,10H2,(H,33,34)(H,30,31,32)
InChIKeyVTCDAHXUTXCURX-UHFFFAOYSA-N
XLogP4.54
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid (CID 71611593) is 2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(Oc2ncc(-c3ccc(-c4n[nH]c(-c5cccc(F)c5)n4)cn3)cn2)CC1.
What is the InChIKey of 2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The InChIKey is VTCDAHXUTXCURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c26-19-3-1-2-16(11-19)23-30-24(32-31-23)17-6-9-21(27-12-17)18-13-28-25(29-14-18)35-20-7-4-15(5-8-20)10-22(33)34/h1-3,6,9,11-15,20H,4-5,7-8,10H2,(H,33,34)(H,30,31,32).
What are the key properties of 2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid has a molecular weight of 474.50 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 71611593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).