methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

C25H17F4N7O4S — CID 171677088

IUPACmethyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cnc4n3CCN(C(=O)c3c(C(F)(F)F)nc5ccc(F)cn35)C4)sc2c1
InChIInChI=1S/C25H17F4N7O4S/c1-40-23(39)12-2-4-14-16(8-12)41-24(31-14)33-21(37)15-9-30-18-11-34(6-7-35(15)18)22(38)19-20(25(27,28)29)32-17-5-3-13(26)10-36(17)19/h2-5,8-10H,6-7,11H2,1H3,(H,31,33,37)
InChIKeyJMYAMCRFRKLZSP-UHFFFAOYSA-N
MW587.52 g/mol
LogP3.99
Rot. Bonds4

About methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 171677088) has the molecular formula C25H17F4N7O4S and a molecular weight of 587.52 g/mol. Its IUPAC name is methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID171677088
Molecular FormulaC25H17F4N7O4S
Molecular Weight587.52 g/mol
Exact Mass587.10
IUPAC Namemethyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cnc4n3CCN(C(=O)c3c(C(F)(F)F)nc5ccc(F)cn35)C4)sc2c1
InChIInChI=1S/C25H17F4N7O4S/c1-40-23(39)12-2-4-14-16(8-12)41-24(31-14)33-21(37)15-9-30-18-11-34(6-7-35(15)18)22(38)19-20(25(27,28)29)32-17-5-3-13(26)10-36(17)19/h2-5,8-10H,6-7,11H2,1H3,(H,31,33,37)
InChIKeyJMYAMCRFRKLZSP-UHFFFAOYSA-N
XLogP3.99
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
6-[1-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1,3-benzothiazol-2-amine
CID 162722846
6-[3-(1,3-Benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxylic acid
CID 90644935
6-[8-(1,3-Benzothiazol-2-ylcarbamoyl)imidazo[1,2-a]pyridin-2-yl]pyridine-2-carboxylic acid
CID 90644937
Methyl 3-[[3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
CID 172446394
Methyl 2-(pyrazine-2-carboxamido)benzo[d]thiazole-6-carboxylate
CID 45506261
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 25095747
Ethyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]-(2,2,2-trifluoroethyl)amino]benzoate
CID 57538745
Ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzoate
CID 57538787
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588450
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3,5-difluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588560
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(3-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate (CID 171677088) is methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3cnc4n3CCN(C(=O)c3c(C(F)(F)F)nc5ccc(F)cn35)C4)sc2c1.
What is the InChIKey of methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is JMYAMCRFRKLZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N7O4S/c1-40-23(39)12-2-4-14-16(8-12)41-24(31-14)33-21(37)15-9-30-18-11-34(6-7-35(15)18)22(38)19-20(25(27,28)29)32-17-5-3-13(26)10-36(17)19/h2-5,8-10H,6-7,11H2,1H3,(H,31,33,37).
What are the key properties of methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 587.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 171677088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).