2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester

C26H23F3N8O3S — CID 89726222

IUPACmethyl 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-carboxylate
SMILESC[C@@H]1CN(CCN1C(=O)CN2C=NC3=C2N=CC=C3)C4=C(N=C(S4)C(F)(F)F)C5=NC6=C(N5)C=C(C=C6)C(=O)OC
InChIInChI=1S/C26H23F3N8O3S/c1-14-11-35(8-9-37(14)19(38)12-36-13-31-17-4-3-7-30-22(17)36)23-20(34-25(41-23)26(27,28)29)21-32-16-6-5-15(24(39)40-2)10-18(16)33-21/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,32,33)/t14-/m1/s1
InChIKeyNPNZCOPQACHOOM-CQSZACIVSA-N
MW584.60 g/mol
LogP3.80
Rot. Bonds6

About 2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester

2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester (PubChem CID 89726222) has the molecular formula C26H23F3N8O3S and a molecular weight of 584.60 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Name2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester
PubChem CID89726222
Molecular FormulaC26H23F3N8O3S
Molecular Weight584.60 g/mol
Exact Mass584.16
IUPAC Namemethyl 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-carboxylate
SMILESC[C@@H]1CN(CCN1C(=O)CN2C=NC3=C2N=CC=C3)C4=C(N=C(S4)C(F)(F)F)C5=NC6=C(N5)C=C(C=C6)C(=O)OC
InChIInChI=1S/C26H23F3N8O3S/c1-14-11-35(8-9-37(14)19(38)12-36-13-31-17-4-3-7-30-22(17)36)23-20(34-25(41-23)26(27,28)29)21-32-16-6-5-15(24(39)40-2)10-18(16)33-21/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,32,33)/t14-/m1/s1
InChIKeyNPNZCOPQACHOOM-CQSZACIVSA-N
XLogP3.80
TPSA150.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity981

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester?
The IUPAC name of 2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester (CID 89726222) is methyl 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-carboxylate.
What is the SMILES notation for 2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester?
The canonical SMILES for 2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester is C[C@@H]1CN(CCN1C(=O)CN2C=NC3=C2N=CC=C3)C4=C(N=C(S4)C(F)(F)F)C5=NC6=C(N5)C=C(C=C6)C(=O)OC.
What is the InChIKey of 2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester?
The InChIKey is NPNZCOPQACHOOM-CQSZACIVSA-N. The full InChI is InChI=1S/C26H23F3N8O3S/c1-14-11-35(8-9-37(14)19(38)12-36-13-31-17-4-3-7-30-22(17)36)23-20(34-25(41-23)26(27,28)29)21-32-16-6-5-15(24(39)40-2)10-18(16)33-21/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,32,33)/t14-/m1/s1.
What are the key properties of 2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester?
2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester has a molecular weight of 584.60 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-{5-[(R)-4-(2-Imidazo[4,5-b]pyridin-3-yl-acetyl)-3-methyl-piperazin-1-yl]-2-trifluoromethyl-thiazol-4-yl}-1H-benzoimidazole-5-carboxylic acid methyl ester is sourced from PubChem (CID 89726222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).