6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one

C30H33F2N3O3 — CID 167672962

About 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one

6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one (PubChem CID 167672962) has the molecular formula C30H33F2N3O3 and a molecular weight of 521.61 g/mol. Its IUPAC name is 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one.

Molecular Properties

• Compound Name: 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one
• PubChem CID: 167672962
• Molecular Formula: C30H33F2N3O3
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one
• SMILES: CC(NCC(F)F)C(CC1=C(O)C(=O)CC=N1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C30H33F2N3O3/c1-21(34-19-29(31)32)26(18-27-30(37)28(36)12-13-33-27)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)20-35-14-16-38-17-15-35/h4-11,13,21,26,29,34,37H,12,14-20H2,1H3
• InChIKey: NZIBJGSDNQWKKG-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one?

The IUPAC name of 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one (CID 167672962) is 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one.

What is the SMILES notation for 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one?

The canonical SMILES for 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one is CC(NCC(F)F)C(CC1=C(O)C(=O)CC=N1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.

What is the InChIKey of 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one?

The InChIKey is NZIBJGSDNQWKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O3/c1-21(34-19-29(31)32)26(18-27-30(37)28(36)12-13-33-27)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)20-35-14-16-38-17-15-35/h4-11,13,21,26,29,34,37H,12,14-20H2,1H3.

What are the key properties of 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one?

6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one has a molecular weight of 521.61 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2,2-difluoroethylamino)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butyl]-5-hydroxy-3H-pyridin-4-one is sourced from PubChem (CID 167672962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).