5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C24H24F3N5O4S — CID 44526102

IUPAC5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cccc(-c2cnc(N)c(-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5O2S.C2HF3O2/c1-27(2)13-14-5-4-6-15(9-14)16-10-18(21(23)24-12-16)22-25-19-8-7-17(30(3,28)29)11-20(19)26-22;3-2(4,5)1(6)7/h4-12H,13H2,1-3H3,(H2,23,24)(H,25,26);(H,6,7)
InChIKeyYNBVGYVLXAWYBD-UHFFFAOYSA-N
MW535.55 g/mol
LogP3.97
Rot. Bonds5

About 5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44526102) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is 5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44526102
Molecular FormulaC24H24F3N5O4S
Molecular Weight535.55 g/mol
Exact Mass535.15
IUPAC Name5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1cccc(-c2cnc(N)c(-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5O2S.C2HF3O2/c1-27(2)13-14-5-4-6-15(9-14)16-10-18(21(23)24-12-16)22-25-19-8-7-17(30(3,28)29)11-20(19)26-22;3-2(4,5)1(6)7/h4-12H,13H2,1-3H3,(H2,23,24)(H,25,26);(H,6,7)
InChIKeyYNBVGYVLXAWYBD-UHFFFAOYSA-N
XLogP3.97
TPSA142.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 44526102) is 5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is CN(C)Cc1cccc(-c2cnc(N)c(-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YNBVGYVLXAWYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S.C2HF3O2/c1-27(2)13-14-5-4-6-15(9-14)16-10-18(21(23)24-12-16)22-25-19-8-7-17(30(3,28)29)11-20(19)26-22;3-2(4,5)1(6)7/h4-12H,13H2,1-3H3,(H2,23,24)(H,25,26);(H,6,7).
What are the key properties of 5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?
5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 535.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(dimethylamino)methyl]phenyl]-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).