2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid

C20H22FN3O5 — CID 54739235

IUPAC2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(C2CCCCC2)nn(Cc2ccccc2F)c1=O
InChIInChI=1S/C20H22FN3O5/c21-14-9-5-4-8-13(14)11-24-20(29)16(19(28)22-10-15(25)26)18(27)17(23-24)12-6-2-1-3-7-12/h4-5,8-9,12,27H,1-3,6-7,10-11H2,(H,22,28)(H,25,26)
InChIKeyFUCTWSURKQZKDZ-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.00
Rot. Bonds6

About 2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid

2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid (PubChem CID 54739235) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
PubChem CID54739235
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c(C2CCCCC2)nn(Cc2ccccc2F)c1=O
InChIInChI=1S/C20H22FN3O5/c21-14-9-5-4-8-13(14)11-24-20(29)16(19(28)22-10-15(25)26)18(27)17(23-24)12-6-2-1-3-7-12/h4-5,8-9,12,27H,1-3,6-7,10-11H2,(H,22,28)(H,25,26)
InChIKeyFUCTWSURKQZKDZ-UHFFFAOYSA-N
XLogP2.00
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid (CID 54739235) is 2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c(C2CCCCC2)nn(Cc2ccccc2F)c1=O.
What is the InChIKey of 2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
The InChIKey is FUCTWSURKQZKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5/c21-14-9-5-4-8-13(14)11-24-20(29)16(19(28)22-10-15(25)26)18(27)17(23-24)12-6-2-1-3-7-12/h4-5,8-9,12,27H,1-3,6-7,10-11H2,(H,22,28)(H,25,26).
What are the key properties of 2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid?
2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid has a molecular weight of 403.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-cyclohexyl-2-[(2-fluorophenyl)methyl]-5-hydroxy-3-oxopyridazine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 54739235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).