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

C25H25ClFN5O2 — CID 138462769

IUPAC5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-phenyl-6-propan-2-yloxybenzamide
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)Nc3ccccc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C25H25ClFN5O2/c1-13(2)34-22-17(14(3)24-30-15(4)21-23(28)29-10-11-32(21)24)12-18(26)20(27)19(22)25(33)31-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,28,29)(H,31,33)
InChIKeyJSTCBYIBYLBWOT-UHFFFAOYSA-N
MW481.96 g/mol
LogP5.60
Rot. Bonds6

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

5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-phenyl-6-propan-2-yloxybenzamide (PubChem CID 138462769) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-phenyl-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-phenyl-6-propan-2-yloxybenzamide
PubChem CID138462769
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-phenyl-6-propan-2-yloxybenzamide
SMILESCc1nc(C(C)c2cc(Cl)c(F)c(C(=O)Nc3ccccc3)c2OC(C)C)n2ccnc(N)c12
InChIInChI=1S/C25H25ClFN5O2/c1-13(2)34-22-17(14(3)24-30-15(4)21-23(28)29-10-11-32(21)24)12-18(26)20(27)19(22)25(33)31-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,28,29)(H,31,33)
InChIKeyJSTCBYIBYLBWOT-UHFFFAOYSA-N
XLogP5.60
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-phenyl-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-phenyl-6-propan-2-yloxybenzamide (CID 138462769) is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-phenyl-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-phenyl-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-phenyl-6-propan-2-yloxybenzamide is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)Nc3ccccc3)c2OC(C)C)n2ccnc(N)c12.
What is the InChIKey of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-phenyl-6-propan-2-yloxybenzamide?
The InChIKey is JSTCBYIBYLBWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-13(2)34-22-17(14(3)24-30-15(4)21-23(28)29-10-11-32(21)24)12-18(26)20(27)19(22)25(33)31-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,28,29)(H,31,33).
What are the key properties of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-phenyl-6-propan-2-yloxybenzamide?
5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-phenyl-6-propan-2-yloxybenzamide has a molecular weight of 481.96 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenyl-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138462769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).