(2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide

C35H33BrClFN4O6 — CID 161267829

About (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide

(2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide (PubChem CID 161267829) has the molecular formula C35H33BrClFN4O6 and a molecular weight of 740.03 g/mol. Its IUPAC name is (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide
• PubChem CID: 161267829
• Molecular Formula: C35H33BrClFN4O6
• Molecular Weight: 740.03 g/mol
• Exact Mass: 738.13
• IUPAC Name: (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide
• SMILES: C[C@H](Oc1ccc([C@H](C)CC(=O)c2c3n(c(=O)n2-c2ccc(OC4CC4)cc2)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)c(F)c1)C(N)=O
• InChI: InChI=1S/C35H33BrClFN4O6/c1-19(26-11-10-25(17-29(26)38)47-20(2)33(39)44)15-31(43)32-30-18-40(34(45)21-3-12-27(36)28(37)16-21)13-14-41(30)35(46)42(32)22-4-6-23(7-5-22)48-24-8-9-24/h3-7,10-12,16-17,19-20,24H,8-9,13-15,18H2,1-2H3,(H2,39,44)/t19-,20+/m1/s1
• InChIKey: VDKOCQUPPUOPKC-UXHICEINSA-N
• XLogP: 6.02
• TPSA: 125.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.03
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide?

The IUPAC name of (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide (CID 161267829) is (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide.

What is the SMILES notation for (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide?

The canonical SMILES for (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide is C[C@H](Oc1ccc([C@H](C)CC(=O)c2c3n(c(=O)n2-c2ccc(OC4CC4)cc2)CCN(C(=O)c2ccc(Br)c(Cl)c2)C3)c(F)c1)C(N)=O.

What is the InChIKey of (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide?

The InChIKey is VDKOCQUPPUOPKC-UXHICEINSA-N. The full InChI is InChI=1S/C35H33BrClFN4O6/c1-19(26-11-10-25(17-29(26)38)47-20(2)33(39)44)15-31(43)32-30-18-40(34(45)21-3-12-27(36)28(37)16-21)13-14-41(30)35(46)42(32)22-4-6-23(7-5-22)48-24-8-9-24/h3-7,10-12,16-17,19-20,24H,8-9,13-15,18H2,1-2H3,(H2,39,44)/t19-,20+/m1/s1.

What are the key properties of (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide?

(2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide has a molecular weight of 740.03 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(2R)-4-[7-(4-bromo-3-chlorobenzoyl)-2-(4-cyclopropyloxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-4-oxobutan-2-yl]-3-fluorophenoxy]propanamide is sourced from PubChem (CID 161267829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).