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

C32H32FN3O5 — CID 6670580

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

(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670580) has the molecular formula C32H32FN3O5 and a molecular weight of 557.62 g/mol. Its IUPAC name is (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6670580
• Molecular Formula: C32H32FN3O5
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.23
• IUPAC Name: (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: Cc1c([C@@H]2C=C(C(=O)NCc3ccc(F)cc3)O[C@H](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C32H32FN3O5/c1-21-30(32(39)36(35(21)2)27-6-4-3-5-7-27)25-16-28(31(38)34-18-22-12-14-26(33)15-13-22)41-29(17-25)40-20-24-10-8-23(19-37)9-11-24/h3-16,25,29,37H,17-20H2,1-2H3,(H,34,38)/t25-,29+/m1/s1
• InChIKey: WNEGJZDMQGZAGQ-IRPSRAIASA-N
• XLogP: 4.36
• TPSA: 94.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670580) is (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

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

The canonical SMILES for (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1c([C@@H]2C=C(C(=O)NCc3ccc(F)cc3)O[C@H](OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is WNEGJZDMQGZAGQ-IRPSRAIASA-N. The full InChI is InChI=1S/C32H32FN3O5/c1-21-30(32(39)36(35(21)2)27-6-4-3-5-7-27)25-16-28(31(38)34-18-22-12-14-26(33)15-13-22)41-29(17-25)40-20-24-10-8-23(19-37)9-11-24/h3-16,25,29,37H,17-20H2,1-2H3,(H,34,38)/t25-,29+/m1/s1.

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

(2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 557.62 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).