5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide

C21H19F2N3O3S — CID 145143384

About 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide

5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 145143384) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 145143384
• Molecular Formula: C21H19F2N3O3S
• Molecular Weight: 431.46 g/mol
• Exact Mass: 431.11
• IUPAC Name: 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c(C4CC(F)(F)C4)s3)c2)C1=O
• InChI: InChI=1S/C21H19F2N3O3S/c1-26-8-7-20(29,19(26)28)6-5-12-3-2-4-13(9-12)18-25-15(17(24)27)16(30-18)14-10-21(22,23)11-14/h2-4,9,14,29H,7-8,10-11H2,1H3,(H2,24,27)/t20-/m0/s1
• InChIKey: GMMXJNJREOSPRH-FQEVSTJZSA-N
• XLogP: 2.37
• TPSA: 96.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.46
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide (CID 145143384) is 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide is CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c(C4CC(F)(F)C4)s3)c2)C1=O.

What is the InChIKey of 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is GMMXJNJREOSPRH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-26-8-7-20(29,19(26)28)6-5-12-3-2-4-13(9-12)18-25-15(17(24)27)16(30-18)14-10-21(22,23)11-14/h2-4,9,14,29H,7-8,10-11H2,1H3,(H2,24,27)/t20-/m0/s1.

What are the key properties of 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide?

5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-difluorocyclobutyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 145143384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).