[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid

C31H31FN6O7S — CID 123587718

IUPAC[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid
SMILESNC(=O)C(=O)C(Cc1ccccc1)N(CS(=O)(=O)O)C(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2CN2CCOCC2)n1
InChIInChI=1S/C31H31FN6O7S/c32-23-8-9-24(22(18-23)19-36-13-15-45-16-14-36)26-10-12-38(35-26)30-25(7-4-11-34-30)31(41)37(20-46(42,43)44)27(28(39)29(33)40)17-21-5-2-1-3-6-21/h1-12,18,27H,13-17,19-20H2,(H2,33,40)(H,42,43,44)
InChIKeyGQEAMOMKILKCFA-UHFFFAOYSA-N
MW650.69 g/mol
LogP1.86
Rot. Bonds12

About [(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid

[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid (PubChem CID 123587718) has the molecular formula C31H31FN6O7S and a molecular weight of 650.69 g/mol. Its IUPAC name is [(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid
PubChem CID123587718
Molecular FormulaC31H31FN6O7S
Molecular Weight650.69 g/mol
Exact Mass650.20
IUPAC Name[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid
SMILESNC(=O)C(=O)C(Cc1ccccc1)N(CS(=O)(=O)O)C(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2CN2CCOCC2)n1
InChIInChI=1S/C31H31FN6O7S/c32-23-8-9-24(22(18-23)19-36-13-15-45-16-14-36)26-10-12-38(35-26)30-25(7-4-11-34-30)31(41)37(20-46(42,43)44)27(28(39)29(33)40)17-21-5-2-1-3-6-21/h1-12,18,27H,13-17,19-20H2,(H2,33,40)(H,42,43,44)
InChIKeyGQEAMOMKILKCFA-UHFFFAOYSA-N
XLogP1.86
TPSA178.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.69
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid?
The IUPAC name of [(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid (CID 123587718) is [(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid.
What is the SMILES notation for [(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid?
The canonical SMILES for [(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid is NC(=O)C(=O)C(Cc1ccccc1)N(CS(=O)(=O)O)C(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2CN2CCOCC2)n1.
What is the InChIKey of [(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid?
The InChIKey is GQEAMOMKILKCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O7S/c32-23-8-9-24(22(18-23)19-36-13-15-45-16-14-36)26-10-12-38(35-26)30-25(7-4-11-34-30)31(41)37(20-46(42,43)44)27(28(39)29(33)40)17-21-5-2-1-3-6-21/h1-12,18,27H,13-17,19-20H2,(H2,33,40)(H,42,43,44).
What are the key properties of [(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid?
[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid has a molecular weight of 650.69 g/mol, XLogP of 1.86, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-[2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 123587718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).