3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C21H16BrF3N4O3 — CID 44525189

IUPAC3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc(N)c(-c3nc4ccc(Br)cc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15BrN4O.C2HF3O2/c1-25-14-5-2-11(3-6-14)12-8-15(18(21)22-10-12)19-23-16-7-4-13(20)9-17(16)24-19;3-2(4,5)1(6)7/h2-10H,1H3,(H2,21,22)(H,23,24);(H,6,7)
InChIKeyQDQYVSRWEQUUJR-UHFFFAOYSA-N
MW509.28 g/mol
LogP5.28
Rot. Bonds3

About 3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid

3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44525189) has the molecular formula C21H16BrF3N4O3 and a molecular weight of 509.28 g/mol. Its IUPAC name is 3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44525189
Molecular FormulaC21H16BrF3N4O3
Molecular Weight509.28 g/mol
Exact Mass508.04
IUPAC Name3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc(N)c(-c3nc4ccc(Br)cc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15BrN4O.C2HF3O2/c1-25-14-5-2-11(3-6-14)12-8-15(18(21)22-10-12)19-23-16-7-4-13(20)9-17(16)24-19;3-2(4,5)1(6)7/h2-10H,1H3,(H2,21,22)(H,23,24);(H,6,7)
InChIKeyQDQYVSRWEQUUJR-UHFFFAOYSA-N
XLogP5.28
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.28
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 44525189) is 3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc(-c2cnc(N)c(-c3nc4ccc(Br)cc4[nH]3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QDQYVSRWEQUUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O.C2HF3O2/c1-25-14-5-2-11(3-6-14)12-8-15(18(21)22-10-12)19-23-16-7-4-13(20)9-17(16)24-19;3-2(4,5)1(6)7/h2-10H,1H3,(H2,21,22)(H,23,24);(H,6,7).
What are the key properties of 3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 509.28 g/mol, XLogP of 5.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).