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

C28H31ClFN5O3 — CID 138462917

IUPAC5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide
SMILESCOc1ccc(C(C)NC(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(N)nccn34)c2OC(C)C)cc1
InChIInChI=1S/C28H31ClFN5O3/c1-14(2)38-25-20(15(3)27-33-17(5)24-26(31)32-11-12-35(24)27)13-21(29)23(30)22(25)28(36)34-16(4)18-7-9-19(37-6)10-8-18/h7-16H,1-6H3,(H2,31,32)(H,34,36)
InChIKeyPCAJSQSOIPCALH-UHFFFAOYSA-N
MW540.04 g/mol
LogP5.85
Rot. Bonds8

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

5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide (PubChem CID 138462917) has the molecular formula C28H31ClFN5O3 and a molecular weight of 540.04 g/mol. Its IUPAC name is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-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-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide
PubChem CID138462917
Molecular FormulaC28H31ClFN5O3
Molecular Weight540.04 g/mol
Exact Mass539.21
IUPAC Name5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide
SMILESCOc1ccc(C(C)NC(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(N)nccn34)c2OC(C)C)cc1
InChIInChI=1S/C28H31ClFN5O3/c1-14(2)38-25-20(15(3)27-33-17(5)24-26(31)32-11-12-35(24)27)13-21(29)23(30)22(25)28(36)34-16(4)18-7-9-19(37-6)10-8-18/h7-16H,1-6H3,(H2,31,32)(H,34,36)
InChIKeyPCAJSQSOIPCALH-UHFFFAOYSA-N
XLogP5.85
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 55.85
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-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[1-(4-methoxyphenyl)ethyl]-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-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide (CID 138462917) is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-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-[1-(4-methoxyphenyl)ethyl]-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-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide is COc1ccc(C(C)NC(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(N)nccn34)c2OC(C)C)cc1.
What is the InChIKey of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide?
The InChIKey is PCAJSQSOIPCALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O3/c1-14(2)38-25-20(15(3)27-33-17(5)24-26(31)32-11-12-35(24)27)13-21(29)23(30)22(25)28(36)34-16(4)18-7-9-19(37-6)10-8-18/h7-16H,1-6H3,(H2,31,32)(H,34,36).
What are the key properties of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide?
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide has a molecular weight of 540.04 g/mol, XLogP of 5.85, 8 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-[1-(4-methoxyphenyl)ethyl]-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138462917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).