4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C24H22F3N5O5S — CID 129315696

IUPAC4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cncc(-c2ccnc(-c3ncc(-c4ccc(S(=O)(=O)N(C)C)cc4)[nH]3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5O3S.C2HF3O2/c1-27(2)31(28,29)19-6-4-15(5-7-19)21-14-25-22(26-21)20-11-16(8-9-24-20)17-10-18(30-3)13-23-12-17;3-2(4,5)1(6)7/h4-14H,1-3H3,(H,25,26);(H,6,7)
InChIKeyIDYAYQGNCYVOFY-UHFFFAOYSA-N
MW549.53 g/mol
LogP4.09
Rot. Bonds6

About 4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 129315696) has the molecular formula C24H22F3N5O5S and a molecular weight of 549.53 g/mol. Its IUPAC name is 4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID129315696
Molecular FormulaC24H22F3N5O5S
Molecular Weight549.53 g/mol
Exact Mass549.13
IUPAC Name4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1cncc(-c2ccnc(-c3ncc(-c4ccc(S(=O)(=O)N(C)C)cc4)[nH]3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5O3S.C2HF3O2/c1-27(2)31(28,29)19-6-4-15(5-7-19)21-14-25-22(26-21)20-11-16(8-9-24-20)17-10-18(30-3)13-23-12-17;3-2(4,5)1(6)7/h4-14H,1-3H3,(H,25,26);(H,6,7)
InChIKeyIDYAYQGNCYVOFY-UHFFFAOYSA-N
XLogP4.09
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 129315696) is 4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is COc1cncc(-c2ccnc(-c3ncc(-c4ccc(S(=O)(=O)N(C)C)cc4)[nH]3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is IDYAYQGNCYVOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S.C2HF3O2/c1-27(2)31(28,29)19-6-4-15(5-7-19)21-14-25-22(26-21)20-11-16(8-9-24-20)17-10-18(30-3)13-23-12-17;3-2(4,5)1(6)7/h4-14H,1-3H3,(H,25,26);(H,6,7).
What are the key properties of 4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-methoxy-3-pyridinyl)-2-pyridinyl]-1H-imidazol-5-yl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129315696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).