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

C30H29FN6O4 — CID 66720005

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 66720005) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 66720005
• Molecular Formula: C30H29FN6O4
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.22
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2CN2CCOCC2)n1
• InChI: InChI=1S/C30H29FN6O4/c31-22-8-9-23(21(18-22)19-36-13-15-41-16-14-36)25-10-12-37(35-25)29-24(7-4-11-33-29)30(40)34-26(27(38)28(32)39)17-20-5-2-1-3-6-20/h1-12,18,26H,13-17,19H2,(H2,32,39)(H,34,40)
• InChIKey: NPPDOYLZVBRUQD-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide (CID 66720005) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2CN2CCOCC2)n1.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is NPPDOYLZVBRUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4/c31-22-8-9-23(21(18-22)19-36-13-15-41-16-14-36)25-10-12-37(35-25)29-24(7-4-11-33-29)30(40)34-26(27(38)28(32)39)17-20-5-2-1-3-6-20/h1-12,18,26H,13-17,19H2,(H2,32,39)(H,34,40).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66720005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).