5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid

C24H23F3N6O2 — CID 66820357

IUPAC5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N6.C2HF3O2/c23-22-26-13-20(28-22)17-9-5-15(6-10-17)14-3-7-16(8-4-14)19-12-25-21(27-19)18-2-1-11-24-18;3-2(4,5)1(6)7/h3-10,12-13,18,24H,1-2,11H2,(H,25,27)(H3,23,26,28);(H,6,7)/t18-;/m0./s1
InChIKeySCQRGHGQHCTVPU-FERBBOLQSA-N
MW484.48 g/mol
LogP4.77
Rot. Bonds4

About 5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid

5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 66820357) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID66820357
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N6.C2HF3O2/c23-22-26-13-20(28-22)17-9-5-15(6-10-17)14-3-7-16(8-4-14)19-12-25-21(27-19)18-2-1-11-24-18;3-2(4,5)1(6)7/h3-10,12-13,18,24H,1-2,11H2,(H,25,27)(H3,23,26,28);(H,6,7)/t18-;/m0./s1
InChIKeySCQRGHGQHCTVPU-FERBBOLQSA-N
XLogP4.77
TPSA132.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid (CID 66820357) is 5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid is Nc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SCQRGHGQHCTVPU-FERBBOLQSA-N. The full InChI is InChI=1S/C22H22N6.C2HF3O2/c23-22-26-13-20(28-22)17-9-5-15(6-10-17)14-3-7-16(8-4-14)19-12-25-21(27-19)18-2-1-11-24-18;3-2(4,5)1(6)7/h3-10,12-13,18,24H,1-2,11H2,(H,25,27)(H3,23,26,28);(H,6,7)/t18-;/m0./s1.
What are the key properties of 5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid?
5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 484.48 g/mol, XLogP of 4.77, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66820357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).