2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid

C28H24F3N7O4 — CID 123334586

IUPAC2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
SMILESNc1nccn2c(C3CCC4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3C(=O)O)c12
InChIInChI=1S/C28H24F3N7O4/c29-28(30,31)16-7-8-33-20(12-16)35-26(40)14-2-5-18(19(11-14)27(41)42)22-23-24(32)34-9-10-37(23)25(36-22)15-1-3-17-4-6-21(39)38(17)13-15/h2,5,7-12,15,17H,1,3-4,6,13H2,(H2,32,34)(H,41,42)(H,33,35,40)
InChIKeyFSMBYWCFFPAZQI-UHFFFAOYSA-N
MW579.54 g/mol
LogP4.21
Rot. Bonds5

About 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid

2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid (PubChem CID 123334586) has the molecular formula C28H24F3N7O4 and a molecular weight of 579.54 g/mol. Its IUPAC name is 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
PubChem CID123334586
Molecular FormulaC28H24F3N7O4
Molecular Weight579.54 g/mol
Exact Mass579.18
IUPAC Name2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
SMILESNc1nccn2c(C3CCC4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3C(=O)O)c12
InChIInChI=1S/C28H24F3N7O4/c29-28(30,31)16-7-8-33-20(12-16)35-26(40)14-2-5-18(19(11-14)27(41)42)22-23-24(32)34-9-10-37(23)25(36-22)15-1-3-17-4-6-21(39)38(17)13-15/h2,5,7-12,15,17H,1,3-4,6,13H2,(H2,32,34)(H,41,42)(H,33,35,40)
InChIKeyFSMBYWCFFPAZQI-UHFFFAOYSA-N
XLogP4.21
TPSA155.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.54
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

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
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
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106038
4-[3-[(6R,8aS)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106459
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
US10087188, Example 13
CID 121454977
US10087188, Example 30
CID 121454982
US10087188, Example 70
CID 121455521

Frequently Asked Questions

What is the IUPAC name of 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid (CID 123334586) is 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid is Nc1nccn2c(C3CCC4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3C(=O)O)c12.
What is the InChIKey of 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
The InChIKey is FSMBYWCFFPAZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O4/c29-28(30,31)16-7-8-33-20(12-16)35-26(40)14-2-5-18(19(11-14)27(41)42)22-23-24(32)34-9-10-37(23)25(36-22)15-1-3-17-4-6-21(39)38(17)13-15/h2,5,7-12,15,17H,1,3-4,6,13H2,(H2,32,34)(H,41,42)(H,33,35,40).
What are the key properties of 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid?
2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 579.54 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 123334586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).