4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid

About 4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid

4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 139460725) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name	4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid
PubChem CID	139460725
Molecular Formula	C26H31FN4O5
Molecular Weight	498.56 g/mol
Exact Mass	498.23
IUPAC Name	4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid
SMILES	CC[C@@](O)(Cn1nncc1CCCCc1cc(C(=O)O)[nH]c(=O)c1)c1ccc(F)c(OCC2CC2)c1
InChI	InChI=1S/C26H31FN4O5/c1-2-26(35,19-9-10-21(27)23(13-19)36-15-17-7-8-17)16-31-20(14-28-30-31)6-4-3-5-18-11-22(25(33)34)29-24(32)12-18/h9-14,17,35H,2-8,15-16H2,1H3,(H,29,32)(H,33,34)/t26-/m1/s1
InChIKey	MDYDUOCEEVTFAR-AREMUKBSSA-N
XLogP	3.46
TPSA	130.33 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid?

The IUPAC name of 4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid (CID 139460725) is 4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid?

The canonical SMILES for 4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid is CC[C@@](O)(Cn1nncc1CCCCc1cc(C(=O)O)[nH]c(=O)c1)c1ccc(F)c(OCC2CC2)c1.

What is the InChIKey of 4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid?

The InChIKey is MDYDUOCEEVTFAR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-2-26(35,19-9-10-21(27)23(13-19)36-15-17-7-8-17)16-31-20(14-28-30-31)6-4-3-5-18-11-22(25(33)34)29-24(32)12-18/h9-14,17,35H,2-8,15-16H2,1H3,(H,29,32)(H,33,34)/t26-/m1/s1.

What are the key properties of 4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid?

4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid has a molecular weight of 498.56 g/mol, XLogP of 3.46, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]triazol-4-yl]butyl]-6-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 139460725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).