N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide

C32H32FN4O3P — CID 178032070

About N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide (PubChem CID 178032070) has the molecular formula C32H32FN4O3P and a molecular weight of 570.61 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide
• PubChem CID: 178032070
• Molecular Formula: C32H32FN4O3P
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.22
• IUPAC Name: N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc([P@@](C)(=O)c3ccccc3)cc12
• InChI: InChI=1S/C32H32FN4O3P/c1-21-15-22(17-30(38)36-23-19-35-37(20-23)32(2,3)4)16-27(33)31(21)40-29-13-14-34-28-12-11-25(18-26(28)29)41(5,39)24-9-7-6-8-10-24/h6-16,18-20H,17H2,1-5H3,(H,36,38)/t41-/m0/s1
• InChIKey: RGMGGBPCILGCGD-RWYGWLOXSA-N
• XLogP: 6.55
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide (CID 178032070) is N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2ccc([P@@](C)(=O)c3ccccc3)cc12.

What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide?

The InChIKey is RGMGGBPCILGCGD-RWYGWLOXSA-N. The full InChI is InChI=1S/C32H32FN4O3P/c1-21-15-22(17-30(38)36-23-19-35-37(20-23)32(2,3)4)16-27(33)31(21)40-29-13-14-34-28-12-11-25(18-26(28)29)41(5,39)24-9-7-6-8-10-24/h6-16,18-20H,17H2,1-5H3,(H,36,38)/t41-/m0/s1.

What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide?

N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 570.61 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 178032070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).