3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid

C20H20FN3O3 — CID 148595115

IUPAC3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Cc1nn(CC2CCOCC2)c2ccc(F)cc12
InChIInChI=1S/C20H20FN3O3/c21-15-1-2-19-17(10-15)18(9-14-11-22-6-3-16(14)20(25)26)23-24(19)12-13-4-7-27-8-5-13/h1-3,6,10-11,13H,4-5,7-9,12H2,(H,25,26)
InChIKeyNBKDMRPNKQXFFQ-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.29
Rot. Bonds5

About 3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid

3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 148595115) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid
PubChem CID148595115
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1Cc1nn(CC2CCOCC2)c2ccc(F)cc12
InChIInChI=1S/C20H20FN3O3/c21-15-1-2-19-17(10-15)18(9-14-11-22-6-3-16(14)20(25)26)23-24(19)12-13-4-7-27-8-5-13/h1-3,6,10-11,13H,4-5,7-9,12H2,(H,25,26)
InChIKeyNBKDMRPNKQXFFQ-UHFFFAOYSA-N
XLogP3.29
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid (CID 148595115) is 3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccncc1Cc1nn(CC2CCOCC2)c2ccc(F)cc12.
What is the InChIKey of 3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is NBKDMRPNKQXFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-15-1-2-19-17(10-15)18(9-14-11-22-6-3-16(14)20(25)26)23-24(19)12-13-4-7-27-8-5-13/h1-3,6,10-11,13H,4-5,7-9,12H2,(H,25,26).
What are the key properties of 3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid?
3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 369.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-1-(oxan-4-ylmethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 148595115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).