2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid

C23H17F4N3O5 — CID 68765510

IUPAC2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1c(O)c2cc3ccc(C(F)(F)F)cc3n2n(Cc2ccc(F)cc2)c1=O)C(=O)O
InChIInChI=1S/C23H17F4N3O5/c1-11(22(34)35)28-20(32)18-19(31)17-8-13-4-5-14(23(25,26)27)9-16(13)30(17)29(21(18)33)10-12-2-6-15(24)7-3-12/h2-9,11,31H,10H2,1H3,(H,28,32)(H,34,35)
InChIKeyONTNSLYNUUQRMB-UHFFFAOYSA-N
MW491.40 g/mol
LogP3.37
Rot. Bonds5

About 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid

2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid (PubChem CID 68765510) has the molecular formula C23H17F4N3O5 and a molecular weight of 491.40 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
PubChem CID68765510
Molecular FormulaC23H17F4N3O5
Molecular Weight491.40 g/mol
Exact Mass491.11
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1c(O)c2cc3ccc(C(F)(F)F)cc3n2n(Cc2ccc(F)cc2)c1=O)C(=O)O
InChIInChI=1S/C23H17F4N3O5/c1-11(22(34)35)28-20(32)18-19(31)17-8-13-4-5-14(23(25,26)27)9-16(13)30(17)29(21(18)33)10-12-2-6-15(24)7-3-12/h2-9,11,31H,10H2,1H3,(H,28,32)(H,34,35)
InChIKeyONTNSLYNUUQRMB-UHFFFAOYSA-N
XLogP3.37
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid (CID 68765510) is 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid is CC(NC(=O)c1c(O)c2cc3ccc(C(F)(F)F)cc3n2n(Cc2ccc(F)cc2)c1=O)C(=O)O.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
The InChIKey is ONTNSLYNUUQRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O5/c1-11(22(34)35)28-20(32)18-19(31)17-8-13-4-5-14(23(25,26)27)9-16(13)30(17)29(21(18)33)10-12-2-6-15(24)7-3-12/h2-9,11,31H,10H2,1H3,(H,28,32)(H,34,35).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid has a molecular weight of 491.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68765510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).