(3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane

C28H27FN6 — CID 58519317

IUPAC(3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
SMILESFc1[nH]c([C@@H]2CC3C[C@H]3N2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4C[C@H]5CC5N4)[nH]3)cc2)cc1
InChIInChI=1S/C28H27FN6/c29-26-25(34-28(35-26)23-12-19-10-21(19)32-23)17-7-3-15(4-8-17)14-1-5-16(6-2-14)24-13-30-27(33-24)22-11-18-9-20(18)31-22/h1-8,13,18-23,31-32H,9-12H2,(H,30,33)(H,34,35)/t18-,19?,20?,21-,22+,23+/m1/s1
InChIKeyYXIYTDMVFAYRDM-ZHIPOTBRSA-N
MW466.56 g/mol
LogP5.12
Rot. Bonds5

About (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane

(3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane (PubChem CID 58519317) has the molecular formula C28H27FN6 and a molecular weight of 466.56 g/mol. Its IUPAC name is (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
PubChem CID58519317
Molecular FormulaC28H27FN6
Molecular Weight466.56 g/mol
Exact Mass466.23
IUPAC Name(3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
SMILESFc1[nH]c([C@@H]2CC3C[C@H]3N2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4C[C@H]5CC5N4)[nH]3)cc2)cc1
InChIInChI=1S/C28H27FN6/c29-26-25(34-28(35-26)23-12-19-10-21(19)32-23)17-7-3-15(4-8-17)14-1-5-16(6-2-14)24-13-30-27(33-24)22-11-18-9-20(18)31-22/h1-8,13,18-23,31-32H,9-12H2,(H,30,33)(H,34,35)/t18-,19?,20?,21-,22+,23+/m1/s1
InChIKeyYXIYTDMVFAYRDM-ZHIPOTBRSA-N
XLogP5.12
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane (CID 58519317) is (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane is Fc1[nH]c([C@@H]2CC3C[C@H]3N2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4C[C@H]5CC5N4)[nH]3)cc2)cc1.
What is the InChIKey of (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
The InChIKey is YXIYTDMVFAYRDM-ZHIPOTBRSA-N. The full InChI is InChI=1S/C28H27FN6/c29-26-25(34-28(35-26)23-12-19-10-21(19)32-23)17-7-3-15(4-8-17)14-1-5-16(6-2-14)24-13-30-27(33-24)22-11-18-9-20(18)31-22/h1-8,13,18-23,31-32H,9-12H2,(H,30,33)(H,34,35)/t18-,19?,20?,21-,22+,23+/m1/s1.
What are the key properties of (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
(3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane has a molecular weight of 466.56 g/mol, XLogP of 5.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[5-[4-[4-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 58519317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).