1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one

C31H33ClF3N5O2 — CID 145113856

About 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one

1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 145113856) has the molecular formula C31H33ClF3N5O2 and a molecular weight of 600.09 g/mol. Its IUPAC name is 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 145113856
• Molecular Formula: C31H33ClF3N5O2
• Molecular Weight: 600.09 g/mol
• Exact Mass: 599.23
• IUPAC Name: 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(O)c4cccc(C(C)(C)C(F)(F)F)c4)cc3)c3c(N)ncc(Cl)n23)C1
• InChI: InChI=1S/C31H33ClF3N5O2/c1-4-24(41)39-14-6-8-21(17-39)29-38-25(26-28(36)37-16-23(32)40(26)29)18-10-12-19(13-11-18)27(42)20-7-5-9-22(15-20)30(2,3)31(33,34)35/h5,7,9-13,15-16,21,27,42H,4,6,8,14,17H2,1-3H3,(H2,36,37)/t21-,27?/m1/s1
• InChIKey: RHKCOPIUFDRCQI-XJQHNOHDSA-N
• XLogP: 6.67
• TPSA: 96.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.09
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one (CID 145113856) is 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(O)c4cccc(C(C)(C)C(F)(F)F)c4)cc3)c3c(N)ncc(Cl)n23)C1.

What is the InChIKey of 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one?

The InChIKey is RHKCOPIUFDRCQI-XJQHNOHDSA-N. The full InChI is InChI=1S/C31H33ClF3N5O2/c1-4-24(41)39-14-6-8-21(17-39)29-38-25(26-28(36)37-16-23(32)40(26)29)18-10-12-19(13-11-18)27(42)20-7-5-9-22(15-20)30(2,3)31(33,34)35/h5,7,9-13,15-16,21,27,42H,4,6,8,14,17H2,1-3H3,(H2,36,37)/t21-,27?/m1/s1.

What are the key properties of 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one?

1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 600.09 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[8-amino-5-chloro-1-[4-[hydroxy-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 145113856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).