N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid

C33H34FN5O7S — CID 155165133

About N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid

N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 155165133) has the molecular formula C33H34FN5O7S and a molecular weight of 663.73 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid
• PubChem CID: 155165133
• Molecular Formula: C33H34FN5O7S
• Molecular Weight: 663.73 g/mol
• Exact Mass: 663.22
• IUPAC Name: N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid
• SMILES: COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C26H26FN5O4.C7H8O3S/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33;1-6-2-4-7(5-3-6)11(8,9)10/h3-12,16H,13-15,17H2,1-2H3,(H,29,34);2-5H,1H3,(H,8,9,10)
• InChIKey: BZAONSXRHRSFDU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 154.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.73
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid?

The IUPAC name of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid (CID 155165133) is N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid.

What is the SMILES notation for N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid?

The canonical SMILES for N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid?

The InChIKey is BZAONSXRHRSFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4.C7H8O3S/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33;1-6-2-4-7(5-3-6)11(8,9)10/h3-12,16H,13-15,17H2,1-2H3,(H,29,34);2-5H,1H3,(H,8,9,10).

What are the key properties of N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid?

N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 663.73 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 155165133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).