6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile

C28H28IN5O3 — CID 89392704

About 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile

6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile (PubChem CID 89392704) has the molecular formula C28H28IN5O3 and a molecular weight of 609.47 g/mol. Its IUPAC name is 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
• PubChem CID: 89392704
• Molecular Formula: C28H28IN5O3
• Molecular Weight: 609.47 g/mol
• Exact Mass: 609.12
• IUPAC Name: 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc([C@@H](CO)N2CCN(c3ccc(OCCO)cc3C#N)[C@H](c3ccc(CI)cc3)C2)nc1
• InChI: InChI=1S/C28H28IN5O3/c29-14-20-1-4-22(5-2-20)27-18-33(28(19-36)25-7-3-21(15-30)17-32-25)9-10-34(27)26-8-6-24(37-12-11-35)13-23(26)16-31/h1-8,13,17,27-28,35-36H,9-12,14,18-19H2/t27-,28+/m0/s1
• InChIKey: PLWNFQBIBUJHJA-WUFINQPMSA-N
• XLogP: 3.73
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.47
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile (CID 89392704) is 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile is N#Cc1ccc([C@@H](CO)N2CCN(c3ccc(OCCO)cc3C#N)[C@H](c3ccc(CI)cc3)C2)nc1.

What is the InChIKey of 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?

The InChIKey is PLWNFQBIBUJHJA-WUFINQPMSA-N. The full InChI is InChI=1S/C28H28IN5O3/c29-14-20-1-4-22(5-2-20)27-18-33(28(19-36)25-7-3-21(15-30)17-32-25)9-10-34(27)26-8-6-24(37-12-11-35)13-23(26)16-31/h1-8,13,17,27-28,35-36H,9-12,14,18-19H2/t27-,28+/m0/s1.

What are the key properties of 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?

6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile has a molecular weight of 609.47 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-[(3R)-4-[2-cyano-4-(2-hydroxyethoxy)phenyl]-3-[4-(iodomethyl)phenyl]piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 89392704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).