(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one

C22H20F2N4O2S — CID 2107268

About (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one

(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one (PubChem CID 2107268) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
• PubChem CID: 2107268
• Molecular Formula: C22H20F2N4O2S
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.13
• IUPAC Name: (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
• SMILES: Cc1cc(C(=O)[C@H](C)Sc2nnc3ccccn23)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C22H20F2N4O2S/c1-13-12-18(14(2)28(13)16-7-9-17(10-8-16)30-21(23)24)20(29)15(3)31-22-26-25-19-6-4-5-11-27(19)22/h4-12,15,21H,1-3H3/t15-/m0/s1
• InChIKey: NRCKNAAPFMXULJ-HNNXBMFYSA-N
• XLogP: 5.10
• TPSA: 61.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?

The IUPAC name of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one (CID 2107268) is (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one.

What is the SMILES notation for (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?

The canonical SMILES for (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one is Cc1cc(C(=O)[C@H](C)Sc2nnc3ccccn23)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?

The InChIKey is NRCKNAAPFMXULJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c1-13-12-18(14(2)28(13)16-7-9-17(10-8-16)30-21(23)24)20(29)15(3)31-22-26-25-19-6-4-5-11-27(19)22/h4-12,15,21H,1-3H3/t15-/m0/s1.

What are the key properties of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?

(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one has a molecular weight of 442.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one is sourced from PubChem (CID 2107268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).