4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate

C43H34F4N8O6 — CID 175887967

IUPAC4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate
SMILESCOC(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)cc1C.COc1ccc(-c2cnc3c(Nc4ccc(C(=O)O)c(C)c4)nccn23)c(F)c1F
InChIInChI=1S/C22H18F2N4O3.C21H16F2N4O3/c1-12-10-13(4-5-14(12)22(29)31-3)27-20-21-26-11-16(28(21)9-8-25-20)15-6-7-17(30-2)19(24)18(15)23;1-11-9-12(3-4-13(11)21(28)29)26-19-20-25-10-15(27(20)8-7-24-19)14-5-6-16(30-2)18(23)17(14)22/h4-11H,1-3H3,(H,25,27);3-10H,1-2H3,(H,24,26)(H,28,29)
InChIKeyVCKPIAQPUKPRPV-UHFFFAOYSA-N
MW834.79 g/mol
LogP8.96
Rot. Bonds10

About 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate

4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate (PubChem CID 175887967) has the molecular formula C43H34F4N8O6 and a molecular weight of 834.79 g/mol. Its IUPAC name is 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate.

Molecular Properties

Compound Name4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate
PubChem CID175887967
Molecular FormulaC43H34F4N8O6
Molecular Weight834.79 g/mol
Exact Mass834.25
IUPAC Name4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate
SMILESCOC(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)cc1C.COc1ccc(-c2cnc3c(Nc4ccc(C(=O)O)c(C)c4)nccn23)c(F)c1F
InChIInChI=1S/C22H18F2N4O3.C21H16F2N4O3/c1-12-10-13(4-5-14(12)22(29)31-3)27-20-21-26-11-16(28(21)9-8-25-20)15-6-7-17(30-2)19(24)18(15)23;1-11-9-12(3-4-13(11)21(28)29)26-19-20-25-10-15(27(20)8-7-24-19)14-5-6-16(30-2)18(23)17(14)22/h4-11H,1-3H3,(H,25,27);3-10H,1-2H3,(H,24,26)(H,28,29)
InChIKeyVCKPIAQPUKPRPV-UHFFFAOYSA-N
XLogP8.96
TPSA166.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.79
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate?
The IUPAC name of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate (CID 175887967) is 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate.
What is the SMILES notation for 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate?
The canonical SMILES for 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate is COC(=O)c1ccc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)cc1C.COc1ccc(-c2cnc3c(Nc4ccc(C(=O)O)c(C)c4)nccn23)c(F)c1F.
What is the InChIKey of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate?
The InChIKey is VCKPIAQPUKPRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3.C21H16F2N4O3/c1-12-10-13(4-5-14(12)22(29)31-3)27-20-21-26-11-16(28(21)9-8-25-20)15-6-7-17(30-2)19(24)18(15)23;1-11-9-12(3-4-13(11)21(28)29)26-19-20-25-10-15(27(20)8-7-24-19)14-5-6-16(30-2)18(23)17(14)22/h4-11H,1-3H3,(H,25,27);3-10H,1-2H3,(H,24,26)(H,28,29).
What are the key properties of 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate?
4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate has a molecular weight of 834.79 g/mol, XLogP of 8.96, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid;methyl 4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoate is sourced from PubChem (CID 175887967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).