3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

C31H27FN4O6S — CID 66668737

About 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile

3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 66668737) has the molecular formula C31H27FN4O6S and a molecular weight of 602.64 g/mol. Its IUPAC name is 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
• PubChem CID: 66668737
• Molecular Formula: C31H27FN4O6S
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.16
• IUPAC Name: 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile
• SMILES: N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cc(C(O)CO)cc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1
• InChI: InChI=1S/C31H27FN4O6S/c32-24-6-10-26(11-7-24)42-25-8-4-22(5-9-25)28-17-23(30(38)20-37)18-29(34-28)31(39)35-12-14-36(15-13-35)43(40,41)27-3-1-2-21(16-27)19-33/h1-11,16-18,30,37-38H,12-15,20H2
• InChIKey: RNXHYOVZPAVGLZ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 144.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?

The IUPAC name of 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 66668737) is 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile.

What is the SMILES notation for 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?

The canonical SMILES for 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cc(C(O)CO)cc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC2)c1.

What is the InChIKey of 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?

The InChIKey is RNXHYOVZPAVGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O6S/c32-24-6-10-26(11-7-24)42-25-8-4-22(5-9-25)28-17-23(30(38)20-37)18-29(34-28)31(39)35-12-14-36(15-13-35)43(40,41)27-3-1-2-21(16-27)19-33/h1-11,16-18,30,37-38H,12-15,20H2.

What are the key properties of 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile?

3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 602.64 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 66668737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).