2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

C25H28FN5O2 — CID 71612015

IUPAC2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3n[nH]c(-c4cccc(F)c4)n3)cn1)CC2
InChIInChI=1S/C25H28FN5O2/c26-20-3-1-2-18(15-20)23-28-24(30-29-23)19-4-5-21(27-16-19)31-12-10-25(11-13-31)8-6-17(7-9-25)14-22(32)33/h1-5,15-17H,6-14H2,(H,32,33)(H,28,29,30)
InChIKeyPDSXHTSREOPUJN-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.92
Rot. Bonds5

About 2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 71612015) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID71612015
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3n[nH]c(-c4cccc(F)c4)n3)cn1)CC2
InChIInChI=1S/C25H28FN5O2/c26-20-3-1-2-18(15-20)23-28-24(30-29-23)19-4-5-21(27-16-19)31-12-10-25(11-13-31)8-6-17(7-9-25)14-22(32)33/h1-5,15-17H,6-14H2,(H,32,33)(H,28,29,30)
InChIKeyPDSXHTSREOPUJN-UHFFFAOYSA-N
XLogP4.92
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 71612015) is 2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3n[nH]c(-c4cccc(F)c4)n3)cn1)CC2.
What is the InChIKey of 2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is PDSXHTSREOPUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c26-20-3-1-2-18(15-20)23-28-24(30-29-23)19-4-5-21(27-16-19)31-12-10-25(11-13-31)8-6-17(7-9-25)14-22(32)33/h1-5,15-17H,6-14H2,(H,32,33)(H,28,29,30).
What are the key properties of 2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 449.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 71612015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).