(1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)

C25H21BrF6N4O5 — CID 117074670

IUPAC(1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(Br)cc1C[C@@H](N)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19BrN4O.2C2HF3O2/c1-27-20-5-3-16(22)10-15(20)11-17(23)21-25-18-4-2-14(12-19(18)26-21)13-6-8-24-9-7-13;2*3-2(4,5)1(6)7/h2-10,12,17H,11,23H2,1H3,(H,25,26);2*(H,6,7)/t17-;;/m1../s1
InChIKeyKUDHLVJKXWGWSS-ZEECNFPPSA-N
MW651.36 g/mol
LogP5.91
Rot. Bonds5

About (1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)

(1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074670) has the molecular formula C25H21BrF6N4O5 and a molecular weight of 651.36 g/mol. Its IUPAC name is (1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074670
Molecular FormulaC25H21BrF6N4O5
Molecular Weight651.36 g/mol
Exact Mass650.06
IUPAC Name(1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(Br)cc1C[C@@H](N)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19BrN4O.2C2HF3O2/c1-27-20-5-3-16(22)10-15(20)11-17(23)21-25-18-4-2-14(12-19(18)26-21)13-6-8-24-9-7-13;2*3-2(4,5)1(6)7/h2-10,12,17H,11,23H2,1H3,(H,25,26);2*(H,6,7)/t17-;;/m1../s1
InChIKeyKUDHLVJKXWGWSS-ZEECNFPPSA-N
XLogP5.91
TPSA151.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.36
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 117074670) is (1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is COc1ccc(Br)cc1C[C@@H](N)c1nc2ccc(-c3ccncc3)cc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KUDHLVJKXWGWSS-ZEECNFPPSA-N. The full InChI is InChI=1S/C21H19BrN4O.2C2HF3O2/c1-27-20-5-3-16(22)10-15(20)11-17(23)21-25-18-4-2-14(12-19(18)26-21)13-6-8-24-9-7-13;2*3-2(4,5)1(6)7/h2-10,12,17H,11,23H2,1H3,(H,25,26);2*(H,6,7)/t17-;;/m1../s1.
What are the key properties of (1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
(1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 651.36 g/mol, XLogP of 5.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(5-bromo-2-methoxyphenyl)-1-(6-pyridin-4-yl-1H-benzimidazol-2-yl)ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).