1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

C17H16F2N4O3S — CID 67177931

About 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine

1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (PubChem CID 67177931) has the molecular formula C17H16F2N4O3S and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
• PubChem CID: 67177931
• Molecular Formula: C17H16F2N4O3S
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.09
• IUPAC Name: 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
• SMILES: CNCc1cn(S(=O)(=O)c2ccc(OC)cn2)c(-c2cccnc2F)c1F
• InChI: InChI=1S/C17H16F2N4O3S/c1-20-8-11-10-23(16(15(11)18)13-4-3-7-21-17(13)19)27(24,25)14-6-5-12(26-2)9-22-14/h3-7,9-10,20H,8H2,1-2H3
• InChIKey: CFFJJALLUPXHRP-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.40
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

The IUPAC name of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine (CID 67177931) is 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine.

What is the SMILES notation for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

The canonical SMILES for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2ccc(OC)cn2)c(-c2cccnc2F)c1F.

What is the InChIKey of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

The InChIKey is CFFJJALLUPXHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3S/c1-20-8-11-10-23(16(15(11)18)13-4-3-7-21-17(13)19)27(24,25)14-6-5-12(26-2)9-22-14/h3-7,9-10,20H,8H2,1-2H3.

What are the key properties of 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine?

1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 394.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 67177931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).