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

C22H19N7O4 — CID 135348064

IUPAC6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(C(=O)O)cn3)ccn2)n1
InChIInChI=1S/C22H19N7O4/c1-13(2)29-12-25-28-20(29)16-4-3-5-18(26-16)27-21(30)17-10-15(8-9-23-17)33-19-7-6-14(11-24-19)22(31)32/h3-13H,1-2H3,(H,31,32)(H,26,27,30)
InChIKeyHWQRUGNJMKXKTI-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.45
Rot. Bonds7

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

6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid (PubChem CID 135348064) has the molecular formula C22H19N7O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid
PubChem CID135348064
Molecular FormulaC22H19N7O4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(C(=O)O)cn3)ccn2)n1
InChIInChI=1S/C22H19N7O4/c1-13(2)29-12-25-28-20(29)16-4-3-5-18(26-16)27-21(30)17-10-15(8-9-23-17)33-19-7-6-14(11-24-19)22(31)32/h3-13H,1-2H3,(H,31,32)(H,26,27,30)
InChIKeyHWQRUGNJMKXKTI-UHFFFAOYSA-N
XLogP3.45
TPSA145.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid (CID 135348064) is 6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccc(C(=O)O)cn3)ccn2)n1.
What is the InChIKey of 6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid?
The InChIKey is HWQRUGNJMKXKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4/c1-13(2)29-12-25-28-20(29)16-4-3-5-18(26-16)27-21(30)17-10-15(8-9-23-17)33-19-7-6-14(11-24-19)22(31)32/h3-13H,1-2H3,(H,31,32)(H,26,27,30).
What are the key properties of 6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid?
6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid has a molecular weight of 445.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]oxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 135348064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).