5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide

C25H25Cl2FN6O2 — CID 134600484

IUPAC5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCC(C)Oc1c([C@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C25H25Cl2FN6O2/c1-12(2)36-21-15(13(3)24-32-22(27)20-23(29)30-8-9-34(20)24)10-16(26)19(28)18(21)14-6-7-17(31-11-14)25(35)33(4)5/h6-13H,1-5H3,(H2,29,30)/t13-/m0/s1
InChIKeyQOCWNXSXDMYOJJ-ZDUSSCGKSA-N
MW531.42 g/mol
LogP5.46
Rot. Bonds6

About 5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 134600484) has the molecular formula C25H25Cl2FN6O2 and a molecular weight of 531.42 g/mol. Its IUPAC name is 5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID134600484
Molecular FormulaC25H25Cl2FN6O2
Molecular Weight531.42 g/mol
Exact Mass530.14
IUPAC Name5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCC(C)Oc1c([C@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C25H25Cl2FN6O2/c1-12(2)36-21-15(13(3)24-32-22(27)20-23(29)30-8-9-34(20)24)10-16(26)19(28)18(21)14-6-7-17(31-11-14)25(35)33(4)5/h6-13H,1-5H3,(H2,29,30)/t13-/m0/s1
InChIKeyQOCWNXSXDMYOJJ-ZDUSSCGKSA-N
XLogP5.46
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 134600484) is 5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide is CC(C)Oc1c([C@H](C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(=O)N(C)C)nc1.
What is the InChIKey of 5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is QOCWNXSXDMYOJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H25Cl2FN6O2/c1-12(2)36-21-15(13(3)24-32-22(27)20-23(29)30-8-9-34(20)24)10-16(26)19(28)18(21)14-6-7-17(31-11-14)25(35)33(4)5/h6-13H,1-5H3,(H2,29,30)/t13-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide?
5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 531.42 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 134600484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).