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

C28H26F2N6 — CID 129022355

IUPAC(3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
SMILESFc1[nH]c([C@@H]2CC3CC3N2)nc1-c1ccc(-c2ccc(-c3nc([C@@H]4C[C@H]5C[C@H]5N4)[nH]c3F)cc2)cc1
InChIInChI=1S/C28H26F2N6/c29-25-23(33-27(35-25)21-11-17-9-19(17)31-21)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24-26(30)36-28(34-24)22-12-18-10-20(18)32-22/h1-8,17-22,31-32H,9-12H2,(H,33,35)(H,34,36)/t17-,18?,19-,20?,21+,22+/m1/s1
InChIKeyDTDDZEYSPBXAKM-KBJSEQQJSA-N
MW484.55 g/mol
LogP5.26
Rot. Bonds5

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

(3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane (PubChem CID 129022355) has the molecular formula C28H26F2N6 and a molecular weight of 484.55 g/mol. Its IUPAC name is (3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
PubChem CID129022355
Molecular FormulaC28H26F2N6
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name(3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
SMILESFc1[nH]c([C@@H]2CC3CC3N2)nc1-c1ccc(-c2ccc(-c3nc([C@@H]4C[C@H]5C[C@H]5N4)[nH]c3F)cc2)cc1
InChIInChI=1S/C28H26F2N6/c29-25-23(33-27(35-25)21-11-17-9-19(17)31-21)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24-26(30)36-28(34-24)22-12-18-10-20(18)32-22/h1-8,17-22,31-32H,9-12H2,(H,33,35)(H,34,36)/t17-,18?,19-,20?,21+,22+/m1/s1
InChIKeyDTDDZEYSPBXAKM-KBJSEQQJSA-N
XLogP5.26
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-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)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
The IUPAC name of (3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane (CID 129022355) is (3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
The canonical SMILES for (3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane is Fc1[nH]c([C@@H]2CC3CC3N2)nc1-c1ccc(-c2ccc(-c3nc([C@@H]4C[C@H]5C[C@H]5N4)[nH]c3F)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
The InChIKey is DTDDZEYSPBXAKM-KBJSEQQJSA-N. The full InChI is InChI=1S/C28H26F2N6/c29-25-23(33-27(35-25)21-11-17-9-19(17)31-21)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24-26(30)36-28(34-24)22-12-18-10-20(18)32-22/h1-8,17-22,31-32H,9-12H2,(H,33,35)(H,34,36)/t17-,18?,19-,20?,21+,22+/m1/s1.
What are the key properties of (3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane?
(3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane has a molecular weight of 484.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]phenyl]-5-fluoro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 129022355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).