2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid

C21H25FN2O5 — CID 66638711

IUPAC2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1F)C(O)Cc1ncccc1C(=O)O
InChIInChI=1S/C21H25FN2O5/c1-21(2,3)29-20(28)24-17(11-13-7-4-5-9-15(13)22)18(25)12-16-14(19(26)27)8-6-10-23-16/h4-10,17-18,25H,11-12H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyMYVANHUPHUESKX-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.96
Rot. Bonds7

About 2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid

2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid (PubChem CID 66638711) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid
PubChem CID66638711
Molecular FormulaC21H25FN2O5
Molecular Weight404.44 g/mol
Exact Mass404.17
IUPAC Name2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1F)C(O)Cc1ncccc1C(=O)O
InChIInChI=1S/C21H25FN2O5/c1-21(2,3)29-20(28)24-17(11-13-7-4-5-9-15(13)22)18(25)12-16-14(19(26)27)8-6-10-23-16/h4-10,17-18,25H,11-12H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyMYVANHUPHUESKX-UHFFFAOYSA-N
XLogP2.96
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid (CID 66638711) is 2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1F)C(O)Cc1ncccc1C(=O)O.
What is the InChIKey of 2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid?
The InChIKey is MYVANHUPHUESKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5/c1-21(2,3)29-20(28)24-17(11-13-7-4-5-9-15(13)22)18(25)12-16-14(19(26)27)8-6-10-23-16/h4-10,17-18,25H,11-12H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid?
2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid has a molecular weight of 404.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66638711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).