4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

C26H24F2N4O3 — CID 11271536

IUPAC4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cccc(OCc4c(F)cccc4F)c3)c12
InChIInChI=1S/C26H24F2N4O3/c27-20-5-2-6-21(28)19(20)14-35-18-4-1-3-17(13-18)22-23-24(29)30-11-12-32(23)25(31-22)15-7-9-16(10-8-15)26(33)34/h1-6,11-13,15-16H,7-10,14H2,(H2,29,30)(H,33,34)
InChIKeyDDHKBXFBJGVPBA-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.19
Rot. Bonds6

About 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 11271536) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID11271536
Molecular FormulaC26H24F2N4O3
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC Name4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cccc(OCc4c(F)cccc4F)c3)c12
InChIInChI=1S/C26H24F2N4O3/c27-20-5-2-6-21(28)19(20)14-35-18-4-1-3-17(13-18)22-23-24(29)30-11-12-32(23)25(31-22)15-7-9-16(10-8-15)26(33)34/h1-6,11-13,15-16H,7-10,14H2,(H2,29,30)(H,33,34)
InChIKeyDDHKBXFBJGVPBA-UHFFFAOYSA-N
XLogP5.19
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 11271536) is 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cccc(OCc4c(F)cccc4F)c3)c12.
What is the InChIKey of 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DDHKBXFBJGVPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c27-20-5-2-6-21(28)19(20)14-35-18-4-1-3-17(13-18)22-23-24(29)30-11-12-32(23)25(31-22)15-7-9-16(10-8-15)26(33)34/h1-6,11-13,15-16H,7-10,14H2,(H2,29,30)(H,33,34).
What are the key properties of 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 478.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11271536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).