[(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid

C35H30ClF2N7O3 — CID 70664013

About [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid

[(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid (PubChem CID 70664013) has the molecular formula C35H30ClF2N7O3 and a molecular weight of 670.12 g/mol. Its IUPAC name is [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid
• PubChem CID: 70664013
• Molecular Formula: C35H30ClF2N7O3
• Molecular Weight: 670.12 g/mol
• Exact Mass: 669.21
• IUPAC Name: [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid
• SMILES: O=C(O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4ccc(-c5nc([C@@H]6CC(F)(F)CN6)[nH]c5Cl)cc4)cc2)[nH]1)C3
• InChI: InChI=1S/C35H30ClF2N7O3/c36-30-28(43-31(44-30)25-15-35(37,38)17-40-25)21-10-6-19(7-11-21)18-4-8-20(9-5-18)26-16-39-32(41-26)27-14-23-3-1-2-22-12-13-24(42-34(47)48)33(46)45(27)29(22)23/h1-11,16,24-25,27,40,42H,12-15,17H2,(H,39,41)(H,43,44)(H,47,48)/t24-,25-,27-/m0/s1
• InChIKey: NFMYGEJTGLDEAS-KLJDGLGGSA-N
• XLogP: 6.67
• TPSA: 139.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.12
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?

The IUPAC name of [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid (CID 70664013) is [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid.

What is the SMILES notation for [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?

The canonical SMILES for [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid is O=C(O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](c1ncc(-c2ccc(-c4ccc(-c5nc([C@@H]6CC(F)(F)CN6)[nH]c5Cl)cc4)cc2)[nH]1)C3.

What is the InChIKey of [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?

The InChIKey is NFMYGEJTGLDEAS-KLJDGLGGSA-N. The full InChI is InChI=1S/C35H30ClF2N7O3/c36-30-28(43-31(44-30)25-15-35(37,38)17-40-25)21-10-6-19(7-11-21)18-4-8-20(9-5-18)26-16-39-32(41-26)27-14-23-3-1-2-22-12-13-24(42-34(47)48)33(46)45(27)29(22)23/h1-11,16,24-25,27,40,42H,12-15,17H2,(H,39,41)(H,43,44)(H,47,48)/t24-,25-,27-/m0/s1.

What are the key properties of [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid?

[(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid has a molecular weight of 670.12 g/mol, XLogP of 6.67, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,11S)-2-[5-[4-[4-[5-chloro-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamic acid is sourced from PubChem (CID 70664013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).