3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid

C26H17F3N6O3 — CID 121455635

IUPAC3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid
SMILESNc1nccn2c(-c3cccc(C(=O)O)c3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C26H17F3N6O3/c27-26(28,29)18-8-9-31-19(13-18)33-24(36)15-6-4-14(5-7-15)20-21-22(30)32-10-11-35(21)23(34-20)16-2-1-3-17(12-16)25(37)38/h1-13H,(H2,30,32)(H,37,38)(H,31,33,36)
InChIKeyAXTDLQHLDPJHID-UHFFFAOYSA-N
MW518.46 g/mol
LogP5.01
Rot. Bonds5

About 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid

3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid (PubChem CID 121455635) has the molecular formula C26H17F3N6O3 and a molecular weight of 518.46 g/mol. Its IUPAC name is 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid
PubChem CID121455635
Molecular FormulaC26H17F3N6O3
Molecular Weight518.46 g/mol
Exact Mass518.13
IUPAC Name3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid
SMILESNc1nccn2c(-c3cccc(C(=O)O)c3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C26H17F3N6O3/c27-26(28,29)18-8-9-31-19(13-18)33-24(36)15-6-4-14(5-7-15)20-21-22(30)32-10-11-35(21)23(34-20)16-2-1-3-17(12-16)25(37)38/h1-13H,(H2,30,32)(H,37,38)(H,31,33,36)
InChIKeyAXTDLQHLDPJHID-UHFFFAOYSA-N
XLogP5.01
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282962
Zolpidem carboxylic acid
CID 11966044
US9718828, Example, 397
CID 71226110
US9718828, Example, 486
CID 71226521
4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257
US10087188, Example 46
CID 90283189
N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 91933887
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
US10087188, Example 1
CID 121454909

Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid?
The IUPAC name of 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid (CID 121455635) is 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid.
What is the SMILES notation for 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid?
The canonical SMILES for 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid is Nc1nccn2c(-c3cccc(C(=O)O)c3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid?
The InChIKey is AXTDLQHLDPJHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O3/c27-26(28,29)18-8-9-31-19(13-18)33-24(36)15-6-4-14(5-7-15)20-21-22(30)32-10-11-35(21)23(34-20)16-2-1-3-17(12-16)25(37)38/h1-13H,(H2,30,32)(H,37,38)(H,31,33,36).
What are the key properties of 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid?
3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid has a molecular weight of 518.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]benzoic acid is sourced from PubChem (CID 121455635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).