4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid

C24H25F2N3O6 — CID 137385708

IUPAC4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(Oc4c(F)cc(C(=O)O)cc4F)cc3)C[C@@H]2C1
InChIInChI=1S/C24H25F2N3O6/c1-24(2,3)35-23(33)27-8-9-28-16(12-27)13-29(22(28)32)15-4-6-17(7-5-15)34-20-18(25)10-14(21(30)31)11-19(20)26/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H,30,31)/t16-/m0/s1
InChIKeyUDDNPYRQPPRLIN-INIZCTEOSA-N
MW489.48 g/mol
LogP4.32
Rot. Bonds4

About 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid

4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid (PubChem CID 137385708) has the molecular formula C24H25F2N3O6 and a molecular weight of 489.48 g/mol. Its IUPAC name is 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid
PubChem CID137385708
Molecular FormulaC24H25F2N3O6
Molecular Weight489.48 g/mol
Exact Mass489.17
IUPAC Name4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(Oc4c(F)cc(C(=O)O)cc4F)cc3)C[C@@H]2C1
InChIInChI=1S/C24H25F2N3O6/c1-24(2,3)35-23(33)27-8-9-28-16(12-27)13-29(22(28)32)15-4-6-17(7-5-15)34-20-18(25)10-14(21(30)31)11-19(20)26/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H,30,31)/t16-/m0/s1
InChIKeyUDDNPYRQPPRLIN-INIZCTEOSA-N
XLogP4.32
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid with MolForge

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Related Compounds

4-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
CID 166779448
tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 137385371
tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155089803
2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
CID 155089796
4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid
CID 137385701
3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]butanoic acid
CID 138583221
tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68708820
tert-butyl 2-(3-bromophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68712539
4-[5-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-pyridinyl]benzoic acid
CID 166779503
tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779572
tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155089782
4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 137385306

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid (CID 137385708) is 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid is CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(Oc4c(F)cc(C(=O)O)cc4F)cc3)C[C@@H]2C1.
What is the InChIKey of 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid?
The InChIKey is UDDNPYRQPPRLIN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25F2N3O6/c1-24(2,3)35-23(33)27-8-9-28-16(12-27)13-29(22(28)32)15-4-6-17(7-5-15)34-20-18(25)10-14(21(30)31)11-19(20)26/h4-7,10-11,16H,8-9,12-13H2,1-3H3,(H,30,31)/t16-/m0/s1.
What are the key properties of 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid?
4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid has a molecular weight of 489.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid is sourced from PubChem (CID 137385708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).