5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid

C23H20Cl2FN5O3 — CID 134590447

IUPAC5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid
SMILESCC(C)Oc1c(C(C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(=O)O)nc1
InChIInChI=1S/C23H20Cl2FN5O3/c1-10(2)34-19-13(11(3)22-30-20(25)18-21(27)28-6-7-31(18)22)8-14(24)17(26)16(19)12-4-5-15(23(32)33)29-9-12/h4-11H,1-3H3,(H2,27,28)(H,32,33)
InChIKeyLRXCQASUPFDLKG-UHFFFAOYSA-N
MW504.35 g/mol
LogP5.46
Rot. Bonds6

About 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid

5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid (PubChem CID 134590447) has the molecular formula C23H20Cl2FN5O3 and a molecular weight of 504.35 g/mol. Its IUPAC name is 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid
PubChem CID134590447
Molecular FormulaC23H20Cl2FN5O3
Molecular Weight504.35 g/mol
Exact Mass503.09
IUPAC Name5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid
SMILESCC(C)Oc1c(C(C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(=O)O)nc1
InChIInChI=1S/C23H20Cl2FN5O3/c1-10(2)34-19-13(11(3)22-30-20(25)18-21(27)28-6-7-31(18)22)8-14(24)17(26)16(19)12-4-5-15(23(32)33)29-9-12/h4-11H,1-3H3,(H2,27,28)(H,32,33)
InChIKeyLRXCQASUPFDLKG-UHFFFAOYSA-N
XLogP5.46
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.35
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid (CID 134590447) is 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid is CC(C)Oc1c(C(C)c2nc(Cl)c3c(N)nccn23)cc(Cl)c(F)c1-c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid?
The InChIKey is LRXCQASUPFDLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN5O3/c1-10(2)34-19-13(11(3)22-30-20(25)18-21(27)28-6-7-31(18)22)8-14(24)17(26)16(19)12-4-5-15(23(32)33)29-9-12/h4-11H,1-3H3,(H2,27,28)(H,32,33).
What are the key properties of 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid?
5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid has a molecular weight of 504.35 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 134590447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).