N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C28H28N6O4 — CID 73051380

About N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 73051380) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 73051380
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC(N)C4)c3)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C28H28N6O4/c1-17-25(28(37)34(33(17)2)21-6-4-3-5-7-21)27(36)31-20-8-10-22(11-9-20)38-23-12-13-30-24(16-23)32-26(35)18-14-19(29)15-18/h3-13,16,18-19H,14-15,29H2,1-2H3,(H,31,36)(H,30,32,35)
• InChIKey: HHJKCQCCRKEBMB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 133.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 73051380) is N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC(N)C4)c3)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The InChIKey is HHJKCQCCRKEBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-17-25(28(37)34(33(17)2)21-6-4-3-5-7-21)27(36)31-20-8-10-22(11-9-20)38-23-12-13-30-24(16-23)32-26(35)18-14-19(29)15-18/h3-13,16,18-19H,14-15,29H2,1-2H3,(H,31,36)(H,30,32,35).

What are the key properties of N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[(3-aminocyclobutanecarbonyl)amino]-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 73051380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).