5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide

C26H26ClF2N5O3 — CID 138462779

IUPAC5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide
SMILESCOc1ccc(NC(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(N)nccn34)c2OC(C)C)c(F)c1
InChIInChI=1S/C26H26ClF2N5O3/c1-12(2)37-23-16(13(3)25-32-14(4)22-24(30)31-8-9-34(22)25)11-17(27)21(29)20(23)26(35)33-19-7-6-15(36-5)10-18(19)28/h6-13H,1-5H3,(H2,30,31)(H,33,35)
InChIKeyLVPKMLKRLXKEOJ-UHFFFAOYSA-N
MW529.98 g/mol
LogP5.75
Rot. Bonds7

About 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide

5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide (PubChem CID 138462779) has the molecular formula C26H26ClF2N5O3 and a molecular weight of 529.98 g/mol. Its IUPAC name is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide
PubChem CID138462779
Molecular FormulaC26H26ClF2N5O3
Molecular Weight529.98 g/mol
Exact Mass529.17
IUPAC Name5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide
SMILESCOc1ccc(NC(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(N)nccn34)c2OC(C)C)c(F)c1
InChIInChI=1S/C26H26ClF2N5O3/c1-12(2)37-23-16(13(3)25-32-14(4)22-24(30)31-8-9-34(22)25)11-17(27)21(29)20(23)26(35)33-19-7-6-15(36-5)10-18(19)28/h6-13H,1-5H3,(H2,30,31)(H,33,35)
InChIKeyLVPKMLKRLXKEOJ-UHFFFAOYSA-N
XLogP5.75
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.98
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide?
The IUPAC name of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide (CID 138462779) is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide?
The canonical SMILES for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide is COc1ccc(NC(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(N)nccn34)c2OC(C)C)c(F)c1.
What is the InChIKey of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide?
The InChIKey is LVPKMLKRLXKEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5O3/c1-12(2)37-23-16(13(3)25-32-14(4)22-24(30)31-8-9-34(22)25)11-17(27)21(29)20(23)26(35)33-19-7-6-15(36-5)10-18(19)28/h6-13H,1-5H3,(H2,30,31)(H,33,35).
What are the key properties of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide?
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide has a molecular weight of 529.98 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-(2-fluoro-4-methoxyphenyl)-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138462779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).