6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate

C42H35F3N10O2 — CID 146432640

IUPAC6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(-n3c(C)nc4ccccc43)n2)cc1.FC(F)(F)c1ccc(Nc2cncc(-c3c(C4CCC4)nc4ccccn34)n2)cc1
InChIInChI=1S/C22H18F3N5.C20H17N5O2/c23-22(24,25)15-7-9-16(10-8-15)27-18-13-26-12-17(28-18)21-20(14-4-3-5-14)29-19-6-1-2-11-30(19)21;1-13-22-16-5-3-4-6-17(16)25(13)19-12-21-11-18(24-19)23-15-9-7-14(8-10-15)20(26)27-2/h1-2,6-14H,3-5H2,(H,27,28);3-12H,1-2H3,(H,23,24)
InChIKeyPIEOLKOILVKBTL-UHFFFAOYSA-N
MW768.80 g/mol
LogP9.48
Rot. Bonds8

About 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate

6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate (PubChem CID 146432640) has the molecular formula C42H35F3N10O2 and a molecular weight of 768.80 g/mol. Its IUPAC name is 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate
PubChem CID146432640
Molecular FormulaC42H35F3N10O2
Molecular Weight768.80 g/mol
Exact Mass768.29
IUPAC Name6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(-n3c(C)nc4ccccc43)n2)cc1.FC(F)(F)c1ccc(Nc2cncc(-c3c(C4CCC4)nc4ccccn34)n2)cc1
InChIInChI=1S/C22H18F3N5.C20H17N5O2/c23-22(24,25)15-7-9-16(10-8-15)27-18-13-26-12-17(28-18)21-20(14-4-3-5-14)29-19-6-1-2-11-30(19)21;1-13-22-16-5-3-4-6-17(16)25(13)19-12-21-11-18(24-19)23-15-9-7-14(8-10-15)20(26)27-2/h1-2,6-14H,3-5H2,(H,27,28);3-12H,1-2H3,(H,23,24)
InChIKeyPIEOLKOILVKBTL-UHFFFAOYSA-N
XLogP9.48
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.80
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate?
The IUPAC name of 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate (CID 146432640) is 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate.
What is the SMILES notation for 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate?
The canonical SMILES for 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2cncc(-n3c(C)nc4ccccc43)n2)cc1.FC(F)(F)c1ccc(Nc2cncc(-c3c(C4CCC4)nc4ccccn34)n2)cc1.
What is the InChIKey of 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate?
The InChIKey is PIEOLKOILVKBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5.C20H17N5O2/c23-22(24,25)15-7-9-16(10-8-15)27-18-13-26-12-17(28-18)21-20(14-4-3-5-14)29-19-6-1-2-11-30(19)21;1-13-22-16-5-3-4-6-17(16)25(13)19-12-21-11-18(24-19)23-15-9-7-14(8-10-15)20(26)27-2/h1-2,6-14H,3-5H2,(H,27,28);3-12H,1-2H3,(H,23,24).
What are the key properties of 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate?
6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate has a molecular weight of 768.80 g/mol, XLogP of 9.48, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate is sourced from PubChem (CID 146432640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).