N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

C28H21ClF3N3O2 — CID 53313061

IUPACN-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(-c2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H20ClN3.C2HF3O2/c27-23-10-6-9-22(17-23)20-12-14-21(15-13-20)25-26(28-18-19-7-2-1-3-8-19)30-16-5-4-11-24(30)29-25;3-2(4,5)1(6)7/h1-17,28H,18H2;(H,6,7)
InChIKeyNBNKAOZRZNBNFQ-UHFFFAOYSA-N
MW523.94 g/mol
LogP7.57
Rot. Bonds5

About N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 53313061) has the molecular formula C28H21ClF3N3O2 and a molecular weight of 523.94 g/mol. Its IUPAC name is N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID53313061
Molecular FormulaC28H21ClF3N3O2
Molecular Weight523.94 g/mol
Exact Mass523.13
IUPAC NameN-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
SMILESClc1cccc(-c2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H20ClN3.C2HF3O2/c27-23-10-6-9-22(17-23)20-12-14-21(15-13-20)25-26(28-18-19-7-2-1-3-8-19)30-16-5-4-11-24(30)29-25;3-2(4,5)1(6)7/h1-17,28H,18H2;(H,6,7)
InChIKeyNBNKAOZRZNBNFQ-UHFFFAOYSA-N
XLogP7.57
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.94
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid (CID 53313061) is N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is Clc1cccc(-c2ccc(-c3nc4ccccn4c3NCc3ccccc3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NBNKAOZRZNBNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3.C2HF3O2/c27-23-10-6-9-22(17-23)20-12-14-21(15-13-20)25-26(28-18-19-7-2-1-3-8-19)30-16-5-4-11-24(30)29-25;3-2(4,5)1(6)7/h1-17,28H,18H2;(H,6,7).
What are the key properties of N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid?
N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 523.94 g/mol, XLogP of 7.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(3-chlorophenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53313061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).