4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one

C42H44Cl4F2N10O4 — CID 161090995

IUPAC4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one
SMILESCC(C)Oc1c([C@@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1C1CNC(=O)C1.CC(C)Oc1c([C@@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1C1CNC(=O)C1
InChIInChI=1S/2C21H22Cl2FN5O2/c2*1-9(2)31-18-12(7-13(22)16(24)15(18)11-6-14(30)27-8-11)10(3)21-28-19(23)17-20(25)26-4-5-29(17)21/h2*4-5,7,9-11H,6,8H2,1-3H3,(H2,25,26)(H,27,30)/t2*10-,11?/m11/s1
InChIKeyUHEDHTMCPQJJKC-PXMZYKRWSA-N
MW932.69 g/mol
LogP8.60
Rot. Bonds10

About 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one

4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one (PubChem CID 161090995) has the molecular formula C42H44Cl4F2N10O4 and a molecular weight of 932.69 g/mol. Its IUPAC name is 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one
PubChem CID161090995
Molecular FormulaC42H44Cl4F2N10O4
Molecular Weight932.69 g/mol
Exact Mass930.23
IUPAC Name4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one
SMILESCC(C)Oc1c([C@@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1C1CNC(=O)C1.CC(C)Oc1c([C@@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1C1CNC(=O)C1
InChIInChI=1S/2C21H22Cl2FN5O2/c2*1-9(2)31-18-12(7-13(22)16(24)15(18)11-6-14(30)27-8-11)10(3)21-28-19(23)17-20(25)26-4-5-29(17)21/h2*4-5,7,9-11H,6,8H2,1-3H3,(H2,25,26)(H,27,30)/t2*10-,11?/m11/s1
InChIKeyUHEDHTMCPQJJKC-PXMZYKRWSA-N
XLogP8.60
TPSA189.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.69
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one?
The IUPAC name of 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one (CID 161090995) is 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one is CC(C)Oc1c([C@@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1C1CNC(=O)C1.CC(C)Oc1c([C@@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1C1CNC(=O)C1.
What is the InChIKey of 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one?
The InChIKey is UHEDHTMCPQJJKC-PXMZYKRWSA-N. The full InChI is InChI=1S/2C21H22Cl2FN5O2/c2*1-9(2)31-18-12(7-13(22)16(24)15(18)11-6-14(30)27-8-11)10(3)21-28-19(23)17-20(25)26-4-5-29(17)21/h2*4-5,7,9-11H,6,8H2,1-3H3,(H2,25,26)(H,27,30)/t2*10-,11?/m11/s1.
What are the key properties of 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one?
4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one has a molecular weight of 932.69 g/mol, XLogP of 8.60, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 161090995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).