1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol

C13H15BrFN5O — CID 166306762

IUPAC1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol
SMILESCn1ncnc1C1(O)CCN(c2nccc(Br)c2F)CC1
InChIInChI=1S/C13H15BrFN5O/c1-19-12(17-8-18-19)13(21)3-6-20(7-4-13)11-10(15)9(14)2-5-16-11/h2,5,8,21H,3-4,6-7H2,1H3
InChIKeyZTGXZMISMKBCTK-UHFFFAOYSA-N
MW356.20 g/mol
LogP1.60
Rot. Bonds2

About 1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol

1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol (PubChem CID 166306762) has the molecular formula C13H15BrFN5O and a molecular weight of 356.20 g/mol. Its IUPAC name is 1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol.

Molecular Properties

Compound Name1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol
PubChem CID166306762
Molecular FormulaC13H15BrFN5O
Molecular Weight356.20 g/mol
Exact Mass355.04
IUPAC Name1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol
SMILESCn1ncnc1C1(O)CCN(c2nccc(Br)c2F)CC1
InChIInChI=1S/C13H15BrFN5O/c1-19-12(17-8-18-19)13(21)3-6-20(7-4-13)11-10(15)9(14)2-5-16-11/h2,5,8,21H,3-4,6-7H2,1H3
InChIKeyZTGXZMISMKBCTK-UHFFFAOYSA-N
XLogP1.60
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol?
The IUPAC name of 1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol (CID 166306762) is 1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol.
What is the SMILES notation for 1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol?
The canonical SMILES for 1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol is Cn1ncnc1C1(O)CCN(c2nccc(Br)c2F)CC1.
What is the InChIKey of 1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol?
The InChIKey is ZTGXZMISMKBCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN5O/c1-19-12(17-8-18-19)13(21)3-6-20(7-4-13)11-10(15)9(14)2-5-16-11/h2,5,8,21H,3-4,6-7H2,1H3.
What are the key properties of 1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol?
1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol has a molecular weight of 356.20 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluoro-2-pyridinyl)-4-(2-methyl-1,2,4-triazol-3-yl)piperidin-4-ol is sourced from PubChem (CID 166306762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).