tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate

C34H41ClF2N8O5 — CID 164860096

About tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 164860096) has the molecular formula C34H41ClF2N8O5 and a molecular weight of 715.20 g/mol. Its IUPAC name is tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 164860096
• Molecular Formula: C34H41ClF2N8O5
• Molecular Weight: 715.20 g/mol
• Exact Mass: 714.29
• IUPAC Name: tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: CN(C)c1nc(F)c(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NC5CCN(C(=O)OC(C)(C)C)C5)CC4)c(Cl)c3)n2C)cc1F
• InChI: InChI=1S/C34H41ClF2N8O5/c1-34(2,3)50-33(49)45-14-11-21(18-45)40-30(46)19-9-12-44(13-10-19)32(48)22-8-7-20(15-24(22)35)39-31(47)29-38-17-26(43(29)6)23-16-25(36)28(42(4)5)41-27(23)37/h7-8,15-17,19,21H,9-14,18H2,1-6H3,(H,39,47)(H,40,46)
• InChIKey: FLGHVOYCTLRUDS-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.20
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate (CID 164860096) is tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate is CN(C)c1nc(F)c(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NC5CCN(C(=O)OC(C)(C)C)C5)CC4)c(Cl)c3)n2C)cc1F.

What is the InChIKey of tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is FLGHVOYCTLRUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClF2N8O5/c1-34(2,3)50-33(49)45-14-11-21(18-45)40-30(46)19-9-12-44(13-10-19)32(48)22-8-7-20(15-24(22)35)39-31(47)29-38-17-26(43(29)6)23-16-25(36)28(42(4)5)41-27(23)37/h7-8,15-17,19,21H,9-14,18H2,1-6H3,(H,39,47)(H,40,46).

What are the key properties of tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 715.20 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164860096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).