4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol

C21H19F2N7O3 — CID 177157566

IUPAC4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol
SMILESCn1nc(-c2ccc(OC3COCC3O)nc2)nc1Nc1ccc(-c2cn[nH]c2F)c(F)c1
InChIInChI=1S/C21H19F2N7O3/c1-30-21(26-12-3-4-13(15(22)6-12)14-8-25-28-19(14)23)27-20(29-30)11-2-5-18(24-7-11)33-17-10-32-9-16(17)31/h2-8,16-17,31H,9-10H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyOMEKQROSSJSGPJ-UHFFFAOYSA-N
MW455.43 g/mol
LogP2.43
Rot. Bonds6

About 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol

4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol (PubChem CID 177157566) has the molecular formula C21H19F2N7O3 and a molecular weight of 455.43 g/mol. Its IUPAC name is 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol.

Molecular Properties

Compound Name4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol
PubChem CID177157566
Molecular FormulaC21H19F2N7O3
Molecular Weight455.43 g/mol
Exact Mass455.15
IUPAC Name4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol
SMILESCn1nc(-c2ccc(OC3COCC3O)nc2)nc1Nc1ccc(-c2cn[nH]c2F)c(F)c1
InChIInChI=1S/C21H19F2N7O3/c1-30-21(26-12-3-4-13(15(22)6-12)14-8-25-28-19(14)23)27-20(29-30)11-2-5-18(24-7-11)33-17-10-32-9-16(17)31/h2-8,16-17,31H,9-10H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyOMEKQROSSJSGPJ-UHFFFAOYSA-N
XLogP2.43
TPSA123.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol?
The IUPAC name of 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol (CID 177157566) is 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol.
What is the SMILES notation for 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol?
The canonical SMILES for 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol is Cn1nc(-c2ccc(OC3COCC3O)nc2)nc1Nc1ccc(-c2cn[nH]c2F)c(F)c1.
What is the InChIKey of 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol?
The InChIKey is OMEKQROSSJSGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O3/c1-30-21(26-12-3-4-13(15(22)6-12)14-8-25-28-19(14)23)27-20(29-30)11-2-5-18(24-7-11)33-17-10-32-9-16(17)31/h2-8,16-17,31H,9-10H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol?
4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol has a molecular weight of 455.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]oxy]oxolan-3-ol is sourced from PubChem (CID 177157566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).