methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate

C29H28F3N7O4 — CID 138601093

About methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate

methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate (PubChem CID 138601093) has the molecular formula C29H28F3N7O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate
• PubChem CID: 138601093
• Molecular Formula: C29H28F3N7O4
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.22
• IUPAC Name: methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate
• SMILES: CCC(CN1CCCC1=O)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(NC(=O)OC)nccn12
• InChI: InChI=1S/C29H28F3N7O4/c1-3-17(16-38-13-4-5-22(38)40)26-36-23(24-25(37-28(42)43-2)34-12-14-39(24)26)18-6-8-19(9-7-18)27(41)35-21-15-20(10-11-33-21)29(30,31)32/h6-12,14-15,17H,3-5,13,16H2,1-2H3,(H,33,35,41)(H,34,37,42)
• InChIKey: BVDJYOHDHAUIBJ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 130.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate?

The IUPAC name of methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate (CID 138601093) is methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate.

What is the SMILES notation for methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate?

The canonical SMILES for methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate is CCC(CN1CCCC1=O)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(NC(=O)OC)nccn12.

What is the InChIKey of methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate?

The InChIKey is BVDJYOHDHAUIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O4/c1-3-17(16-38-13-4-5-22(38)40)26-36-23(24-25(37-28(42)43-2)34-12-14-39(24)26)18-6-8-19(9-7-18)27(41)35-21-15-20(10-11-33-21)29(30,31)32/h6-12,14-15,17H,3-5,13,16H2,1-2H3,(H,33,35,41)(H,34,37,42).

What are the key properties of methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate?

methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate has a molecular weight of 595.58 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[1-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-8-yl]carbamate is sourced from PubChem (CID 138601093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).