4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide

C31H29FN4O3S — CID 174509412

About 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide

4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide (PubChem CID 174509412) has the molecular formula C31H29FN4O3S and a molecular weight of 556.66 g/mol. Its IUPAC name is 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide
• PubChem CID: 174509412
• Molecular Formula: C31H29FN4O3S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.19
• IUPAC Name: 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide
• SMILES: C=CCONS(=O)(=O)c1ccc(C=CN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1
• InChI: InChI=1S/C31H29FN4O3S/c1-2-21-39-35-40(37,38)28-9-3-23(4-10-28)13-18-36-19-14-24(15-20-36)29-22-34-31(26-5-7-27(32)8-6-26)30(29)25-11-16-33-17-12-25/h2-14,16-18,22,34-35H,1,15,19-21H2
• InChIKey: NOTRKSCOSZLIED-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide?

The IUPAC name of 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide (CID 174509412) is 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide.

What is the SMILES notation for 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide?

The canonical SMILES for 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide is C=CCONS(=O)(=O)c1ccc(C=CN2CC=C(c3c[nH]c(-c4ccc(F)cc4)c3-c3ccncc3)CC2)cc1.

What is the InChIKey of 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide?

The InChIKey is NOTRKSCOSZLIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3S/c1-2-21-39-35-40(37,38)28-9-3-23(4-10-28)13-18-36-19-14-24(15-20-36)29-22-34-31(26-5-7-27(32)8-6-26)30(29)25-11-16-33-17-12-25/h2-14,16-18,22,34-35H,1,15,19-21H2.

What are the key properties of 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide?

4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide has a molecular weight of 556.66 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethenyl]-N-prop-2-enoxybenzenesulfonamide is sourced from PubChem (CID 174509412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).