2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid

C30H27FN4O4S — CID 175245671

About 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid

2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid (PubChem CID 175245671) has the molecular formula C30H27FN4O4S and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid
• PubChem CID: 175245671
• Molecular Formula: C30H27FN4O4S
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.17
• IUPAC Name: 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid
• SMILES: O=C(O)CNS(=O)(=O)c1ccc(C=CN2CC=C(c3c[nH]cc3-c3ccncc3)CC2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H27FN4O4S/c31-25-5-3-23(4-6-25)29-17-24(28-19-33-18-27(28)22-9-13-32-14-10-22)12-16-35(29)15-11-21-1-7-26(8-2-21)40(38,39)34-20-30(36)37/h1-15,18-19,29,33-34H,16-17,20H2,(H,36,37)
• InChIKey: CMXGQMAFTYVEQK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid?

The IUPAC name of 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid (CID 175245671) is 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid.

What is the SMILES notation for 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid?

The canonical SMILES for 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(C=CN2CC=C(c3c[nH]cc3-c3ccncc3)CC2c2ccc(F)cc2)cc1.

What is the InChIKey of 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid?

The InChIKey is CMXGQMAFTYVEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4S/c31-25-5-3-23(4-6-25)29-17-24(28-19-33-18-27(28)22-9-13-32-14-10-22)12-16-35(29)15-11-21-1-7-26(8-2-21)40(38,39)34-20-30(36)37/h1-15,18-19,29,33-34H,16-17,20H2,(H,36,37).

What are the key properties of 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid?

2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 558.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[2-(4-fluorophenyl)-4-(4-pyridin-4-yl-1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethenyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 175245671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).