3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid

C40H44F3N9O4S — CID 121376402

IUPAC3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCn4c(C(F)(F)F)nc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2
InChIInChI=1S/C40H44F3N9O4S/c1-23-25(14-45-52(23)22-38-17-36(2)16-37(3,18-38)20-39(19-36,21-38)56-13-10-44)24-8-9-29(47-30(24)33(54)55)50-11-12-51-27(15-50)31(48-34(51)40(41,42)43)32(53)49-35-46-26-6-4-5-7-28(26)57-35/h4-9,14H,10-13,15-22,44H2,1-3H3,(H,54,55)(H,46,49,53)
InChIKeyFSGYLDDHWVIBEE-UHFFFAOYSA-N
MW803.91 g/mol
LogP7.14
Rot. Bonds10

About 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid

3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid (PubChem CID 121376402) has the molecular formula C40H44F3N9O4S and a molecular weight of 803.91 g/mol. Its IUPAC name is 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid
PubChem CID121376402
Molecular FormulaC40H44F3N9O4S
Molecular Weight803.91 g/mol
Exact Mass803.32
IUPAC Name3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCn4c(C(F)(F)F)nc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2
InChIInChI=1S/C40H44F3N9O4S/c1-23-25(14-45-52(23)22-38-17-36(2)16-37(3,18-38)20-39(19-36,21-38)56-13-10-44)24-8-9-29(47-30(24)33(54)55)50-11-12-51-27(15-50)31(48-34(51)40(41,42)43)32(53)49-35-46-26-6-4-5-7-28(26)57-35/h4-9,14H,10-13,15-22,44H2,1-3H3,(H,54,55)(H,46,49,53)
InChIKeyFSGYLDDHWVIBEE-UHFFFAOYSA-N
XLogP7.14
TPSA166.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.91
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid (CID 121376402) is 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCn4c(C(F)(F)F)nc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2.
What is the InChIKey of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid?
The InChIKey is FSGYLDDHWVIBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N9O4S/c1-23-25(14-45-52(23)22-38-17-36(2)16-37(3,18-38)20-39(19-36,21-38)56-13-10-44)24-8-9-29(47-30(24)33(54)55)50-11-12-51-27(15-50)31(48-34(51)40(41,42)43)32(53)49-35-46-26-6-4-5-7-28(26)57-35/h4-9,14H,10-13,15-22,44H2,1-3H3,(H,54,55)(H,46,49,53).
What are the key properties of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid?
3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid has a molecular weight of 803.91 g/mol, XLogP of 7.14, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).