N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide

C29H34FN5O5S — CID 52913751

About N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide

N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide (PubChem CID 52913751) has the molecular formula C29H34FN5O5S and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide
• PubChem CID: 52913751
• Molecular Formula: C29H34FN5O5S
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.23
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide
• SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccn(C)n4)cc3F)ccnc2cc1OCCCN1CCCC(C)C1
• InChI: InChI=1S/C29H34FN5O5S/c1-20-6-4-12-35(19-20)13-5-15-39-28-18-24-22(17-27(28)38-3)25(9-11-31-24)40-26-8-7-21(16-23(26)30)33-41(36,37)29-10-14-34(2)32-29/h7-11,14,16-18,20,33H,4-6,12-13,15,19H2,1-3H3
• InChIKey: IKTOPCXIFHNXOK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide (CID 52913751) is N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccn(C)n4)cc3F)ccnc2cc1OCCCN1CCCC(C)C1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide?

The InChIKey is IKTOPCXIFHNXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5S/c1-20-6-4-12-35(19-20)13-5-15-39-28-18-24-22(17-27(28)38-3)25(9-11-31-24)40-26-8-7-21(16-23(26)30)33-41(36,37)29-10-14-34(2)32-29/h7-11,14,16-18,20,33H,4-6,12-13,15,19H2,1-3H3.

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide?

N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide has a molecular weight of 583.69 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide is sourced from PubChem (CID 52913751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).