[(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride

C35H33Cl2F2N7O3 — CID 70664015

About [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride

[(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride (PubChem CID 70664015) has the molecular formula C35H33Cl2F2N7O3 and a molecular weight of 708.60 g/mol. Its IUPAC name is [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride.

Molecular Properties

• Compound Name: [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride
• PubChem CID: 70664015
• Molecular Formula: C35H33Cl2F2N7O3
• Molecular Weight: 708.60 g/mol
• Exact Mass: 707.20
• IUPAC Name: [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride
• SMILES: Cl.O=C(O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](c1ncc(-c2ccc(-c4ccc(-c5nc([C@@H]6CC(F)(F)CN6)[nH]c5Cl)cc4)cc2)[nH]1)C3
• InChI: InChI=1S/C35H32ClF2N7O3.ClH/c36-31-29(43-33(44-31)25-14-35(37,38)17-40-25)21-7-3-19(4-8-21)18-1-5-20(6-2-18)26-15-39-32(41-26)23-13-27(46)28-24(42-34(47)48)10-9-22-11-12-45(16-23)30(22)28;/h1-8,11-12,15,23-25,28,40,42H,9-10,13-14,16-17H2,(H,39,41)(H,43,44)(H,47,48);1H/t23-,24-,25-,28?;/m0./s1
• InChIKey: NKVPRFCOZJTMAU-WQRIOHJPSA-N
• XLogP: 7.10
• TPSA: 140.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.60
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride?

The IUPAC name of [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride (CID 70664015) is [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride.

What is the SMILES notation for [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride?

The canonical SMILES for [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride is Cl.O=C(O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](c1ncc(-c2ccc(-c4ccc(-c5nc([C@@H]6CC(F)(F)CN6)[nH]c5Cl)cc4)cc2)[nH]1)C3.

What is the InChIKey of [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride?

The InChIKey is NKVPRFCOZJTMAU-WQRIOHJPSA-N. The full InChI is InChI=1S/C35H32ClF2N7O3.ClH/c36-31-29(43-33(44-31)25-14-35(37,38)17-40-25)21-7-3-19(4-8-21)18-1-5-20(6-2-18)26-15-39-32(41-26)23-13-27(46)28-24(42-34(47)48)10-9-22-11-12-45(16-23)30(22)28;/h1-8,11-12,15,23-25,28,40,42H,9-10,13-14,16-17H2,(H,39,41)(H,43,44)(H,47,48);1H/t23-,24-,25-,28?;/m0./s1.

What are the key properties of [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride?

[(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride has a molecular weight of 708.60 g/mol, XLogP of 7.10, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S)-11-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-yl]carbamic acid;hydrochloride is sourced from PubChem (CID 70664015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).