2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid

C25H21F3N8O3S — CID 174735858

IUPAC2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(C(=O)O)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C25H21F3N8O3S/c1-13-10-34(7-8-36(13)18(37)11-35-12-30-16-3-2-6-29-21(16)35)22-19(33-24(40-22)25(26,27)28)20-31-15-5-4-14(23(38)39)9-17(15)32-20/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,31,32)(H,38,39)/t13-/m1/s1
InChIKeySYNZQMKHFGMNEK-CYBMUJFWSA-N
MW570.56 g/mol
LogP3.89
Rot. Bonds5

About 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid

2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 174735858) has the molecular formula C25H21F3N8O3S and a molecular weight of 570.56 g/mol. Its IUPAC name is 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid
PubChem CID174735858
Molecular FormulaC25H21F3N8O3S
Molecular Weight570.56 g/mol
Exact Mass570.14
IUPAC Name2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(C(=O)O)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C25H21F3N8O3S/c1-13-10-34(7-8-36(13)18(37)11-35-12-30-16-3-2-6-29-21(16)35)22-19(33-24(40-22)25(26,27)28)20-31-15-5-4-14(23(38)39)9-17(15)32-20/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,31,32)(H,38,39)/t13-/m1/s1
InChIKeySYNZQMKHFGMNEK-CYBMUJFWSA-N
XLogP3.89
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid (CID 174735858) is 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid is C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2nc3ccc(C(=O)O)cc3[nH]2)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is SYNZQMKHFGMNEK-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H21F3N8O3S/c1-13-10-34(7-8-36(13)18(37)11-35-12-30-16-3-2-6-29-21(16)35)22-19(33-24(40-22)25(26,27)28)20-31-15-5-4-14(23(38)39)9-17(15)32-20/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,31,32)(H,38,39)/t13-/m1/s1.
What are the key properties of 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid?
2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 570.56 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174735858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).