tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate

C68H86F6N14O8 — CID 158167911

About tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 158167911) has the molecular formula C68H86F6N14O8 and a molecular weight of 1341.51 g/mol. Its IUPAC name is tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 158167911
• Molecular Formula: C68H86F6N14O8
• Molecular Weight: 1341.51 g/mol
• Exact Mass: 1340.67
• IUPAC Name: tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate
• SMILES: CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3=C(C(=O)N4CC(F)(F)C4)CN(C(=O)OC(C)(C)C)C3)ccc2[nH]1)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CN(C(=O)OC(C)(C)C)CC3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C)CC1
• InChI: InChI=1S/C34H44F3N7O4.C34H42F3N7O4/c2*1-6-44-25(13-14-38-44)30(45)41-27(20-9-7-19(2)8-10-20)29-39-24-12-11-21(26(35)28(24)40-29)22-15-42(32(47)48-33(3,4)5)16-23(22)31(46)43-17-34(36,37)18-43/h11-14,19-20,22-23,27H,6-10,15-18H2,1-5H3,(H,39,40)(H,41,45);11-14,19-20,27H,6-10,15-18H2,1-5H3,(H,39,40)(H,41,45)/t19?,20?,22?,23?,27-;19?,20?,27-/m00/s1
• InChIKey: FXBOIBAJLNIUFI-LBQZQVSDSA-N
• XLogP: 11.34
• TPSA: 250.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.51
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate (CID 158167911) is tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate is CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3=C(C(=O)N4CC(F)(F)C4)CN(C(=O)OC(C)(C)C)C3)ccc2[nH]1)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C3CN(C(=O)OC(C)(C)C)CC3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C)CC1.

What is the InChIKey of tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?

The InChIKey is FXBOIBAJLNIUFI-LBQZQVSDSA-N. The full InChI is InChI=1S/C34H44F3N7O4.C34H42F3N7O4/c2*1-6-44-25(13-14-38-44)30(45)41-27(20-9-7-19(2)8-10-20)29-39-24-12-11-21(26(35)28(24)40-29)22-15-42(32(47)48-33(3,4)5)16-23(22)31(46)43-17-34(36,37)18-43/h11-14,19-20,22-23,27H,6-10,15-18H2,1-5H3,(H,39,40)(H,41,45);11-14,19-20,27H,6-10,15-18H2,1-5H3,(H,39,40)(H,41,45)/t19?,20?,22?,23?,27-;19?,20?,27-/m00/s1.

What are the key properties of tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 1341.51 g/mol, XLogP of 11.34, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(3,3-difluoroazetidine-1-carbonyl)-4-[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158167911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).