[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate

C31H32ClF2N9O3 — CID 139305611

About [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate

[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate (PubChem CID 139305611) has the molecular formula C31H32ClF2N9O3 and a molecular weight of 652.11 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate
• PubChem CID: 139305611
• Molecular Formula: C31H32ClF2N9O3
• Molecular Weight: 652.11 g/mol
• Exact Mass: 651.23
• IUPAC Name: [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate
• SMILES: CC(C)(C)C/N=C(\N)N(C(=O)c1ccc(-c2ncccn2)cc1)[C@H](COC(=O)N1CC(F)(F)C1)c1ccc(Cl)c(-c2ncn[nH]2)c1
• InChI: InChI=1S/C31H32ClF2N9O3/c1-30(2,3)15-38-28(35)43(27(44)20-7-5-19(6-8-20)25-36-11-4-12-37-25)24(14-46-29(45)42-16-31(33,34)17-42)21-9-10-23(32)22(13-21)26-39-18-40-41-26/h4-13,18,24H,14-17H2,1-3H3,(H2,35,38)(H,39,40,41)/t24-/m1/s1
• InChIKey: YTIKWJSTHMLFEX-XMMPIXPASA-N
• XLogP: 5.21
• TPSA: 155.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.11
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate?

The IUPAC name of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate (CID 139305611) is [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate?

The canonical SMILES for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate is CC(C)(C)C/N=C(\N)N(C(=O)c1ccc(-c2ncccn2)cc1)[C@H](COC(=O)N1CC(F)(F)C1)c1ccc(Cl)c(-c2ncn[nH]2)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate?

The InChIKey is YTIKWJSTHMLFEX-XMMPIXPASA-N. The full InChI is InChI=1S/C31H32ClF2N9O3/c1-30(2,3)15-38-28(35)43(27(44)20-7-5-19(6-8-20)25-36-11-4-12-37-25)24(14-46-29(45)42-16-31(33,34)17-42)21-9-10-23(32)22(13-21)26-39-18-40-41-26/h4-13,18,24H,14-17H2,1-3H3,(H2,35,38)(H,39,40,41)/t24-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate?

[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate has a molecular weight of 652.11 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(2,2-dimethylpropyl)carbamimidoyl]-(4-pyrimidin-2-ylbenzoyl)amino]ethyl] 3,3-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 139305611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).