(2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C31H32N4O5 — CID 6668371

About (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668371) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6668371
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: Cc1c([C@@H]2C=C(C(=O)Nc3ccccc3N)O[C@H](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C31H32N4O5/c1-20-29(31(38)35(34(20)2)24-8-4-3-5-9-24)23-16-27(30(37)33-26-11-7-6-10-25(26)32)40-28(17-23)39-19-22-14-12-21(18-36)13-15-22/h3-16,23,28,36H,17-19,32H2,1-2H3,(H,33,37)/t23-,28+/m1/s1
• InChIKey: AZWLPWLWOCQAAG-LXFBAYGMSA-N
• XLogP: 4.13
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668371) is (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c([C@@H]2C=C(C(=O)Nc3ccccc3N)O[C@H](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is AZWLPWLWOCQAAG-LXFBAYGMSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-20-29(31(38)35(34(20)2)24-8-4-3-5-9-24)23-16-27(30(37)33-26-11-7-6-10-25(26)32)40-28(17-23)39-19-22-14-12-21(18-36)13-15-22/h3-16,23,28,36H,17-19,32H2,1-2H3,(H,33,37)/t23-,28+/m1/s1.

What are the key properties of (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(2-aminophenyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).