(Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid

C22H17F2N7O4 — CID 145047041

About (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid

(Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid (PubChem CID 145047041) has the molecular formula C22H17F2N7O4 and a molecular weight of 481.42 g/mol. Its IUPAC name is (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid
• PubChem CID: 145047041
• Molecular Formula: C22H17F2N7O4
• Molecular Weight: 481.42 g/mol
• Exact Mass: 481.13
• IUPAC Name: (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid
• SMILES: NC(=O)/C(=C\Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)CC(=O)O
• InChI: InChI=1S/C22H17F2N7O4/c23-14-4-2-1-3-12(14)11-31-18(16-5-6-35-30-16)8-17(29-31)22-27-10-15(24)21(28-22)26-9-13(20(25)34)7-19(32)33/h1-6,8-10H,7,11H2,(H2,25,34)(H,32,33)(H,26,27,28)/b13-9-
• InChIKey: CGZCYKDTSGGMAD-LCYFTJDESA-N
• XLogP: 2.58
• TPSA: 162.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid?

The IUPAC name of (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid (CID 145047041) is (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid.

What is the SMILES notation for (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid?

The canonical SMILES for (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid is NC(=O)/C(=C\Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)CC(=O)O.

What is the InChIKey of (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid?

The InChIKey is CGZCYKDTSGGMAD-LCYFTJDESA-N. The full InChI is InChI=1S/C22H17F2N7O4/c23-14-4-2-1-3-12(14)11-31-18(16-5-6-35-30-16)8-17(29-31)22-27-10-15(24)21(28-22)26-9-13(20(25)34)7-19(32)33/h1-6,8-10H,7,11H2,(H2,25,34)(H,32,33)(H,26,27,28)/b13-9-.

What are the key properties of (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid?

(Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid has a molecular weight of 481.42 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-carbamoyl-4-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]but-3-enoic acid is sourced from PubChem (CID 145047041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).