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

C27H29ClFN5O3 — CID 138462883

IUPAC5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide
SMILESCOc1ccc(C(C)NC(=O)c2c(F)c(Cl)cc(Cc3nc(C)c4c(N)nccn34)c2OC(C)C)cc1
InChIInChI=1S/C27H29ClFN5O3/c1-14(2)37-25-18(13-21-32-16(4)24-26(30)31-10-11-34(21)24)12-20(28)23(29)22(25)27(35)33-15(3)17-6-8-19(36-5)9-7-17/h6-12,14-15H,13H2,1-5H3,(H2,30,31)(H,33,35)
InChIKeyHQBWNDMMYQMQMB-UHFFFAOYSA-N
MW526.01 g/mol
LogP5.29
Rot. Bonds8

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

5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide (PubChem CID 138462883) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is 5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide
PubChem CID138462883
Molecular FormulaC27H29ClFN5O3
Molecular Weight526.01 g/mol
Exact Mass525.19
IUPAC Name5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide
SMILESCOc1ccc(C(C)NC(=O)c2c(F)c(Cl)cc(Cc3nc(C)c4c(N)nccn34)c2OC(C)C)cc1
InChIInChI=1S/C27H29ClFN5O3/c1-14(2)37-25-18(13-21-32-16(4)24-26(30)31-10-11-34(21)24)12-20(28)23(29)22(25)27(35)33-15(3)17-6-8-19(36-5)9-7-17/h6-12,14-15H,13H2,1-5H3,(H2,30,31)(H,33,35)
InChIKeyHQBWNDMMYQMQMB-UHFFFAOYSA-N
XLogP5.29
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.01
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide?
The IUPAC name of 5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide (CID 138462883) is 5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide?
The canonical SMILES for 5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide is COc1ccc(C(C)NC(=O)c2c(F)c(Cl)cc(Cc3nc(C)c4c(N)nccn34)c2OC(C)C)cc1.
What is the InChIKey of 5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide?
The InChIKey is HQBWNDMMYQMQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-14(2)37-25-18(13-21-32-16(4)24-26(30)31-10-11-34(21)24)12-20(28)23(29)22(25)27(35)33-15(3)17-6-8-19(36-5)9-7-17/h6-12,14-15H,13H2,1-5H3,(H2,30,31)(H,33,35).
What are the key properties of 5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide?
5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide has a molecular weight of 526.01 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138462883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).