6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid

C23H19FN6O4 — CID 135347946

IUPAC6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(C(=O)O)cn3)ccc2F)n1
InChIInChI=1S/C23H19FN6O4/c1-13(2)30-12-26-29-21(30)18-4-3-5-19(27-18)28-22(31)16-10-15(7-8-17(16)24)34-20-9-6-14(11-25-20)23(32)33/h3-13H,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyZIBYJAZCMCLRTF-UHFFFAOYSA-N
MW462.44 g/mol
LogP4.20
Rot. Bonds7

About 6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid

6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid (PubChem CID 135347946) has the molecular formula C23H19FN6O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is 6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid
PubChem CID135347946
Molecular FormulaC23H19FN6O4
Molecular Weight462.44 g/mol
Exact Mass462.15
IUPAC Name6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(C(=O)O)cn3)ccc2F)n1
InChIInChI=1S/C23H19FN6O4/c1-13(2)30-12-26-29-21(30)18-4-3-5-19(27-18)28-22(31)16-10-15(7-8-17(16)24)34-20-9-6-14(11-25-20)23(32)33/h3-13H,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyZIBYJAZCMCLRTF-UHFFFAOYSA-N
XLogP4.20
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid (CID 135347946) is 6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(C(=O)O)cn3)ccc2F)n1.
What is the InChIKey of 6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid?
The InChIKey is ZIBYJAZCMCLRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O4/c1-13(2)30-12-26-29-21(30)18-4-3-5-19(27-18)28-22(31)16-10-15(7-8-17(16)24)34-20-9-6-14(11-25-20)23(32)33/h3-13H,1-2H3,(H,32,33)(H,27,28,31).
What are the key properties of 6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid?
6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid has a molecular weight of 462.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 135347946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).