benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

C32H28F3N7O3 — CID 90323689

About benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 90323689) has the molecular formula C32H28F3N7O3 and a molecular weight of 615.62 g/mol. Its IUPAC name is benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
• PubChem CID: 90323689
• Molecular Formula: C32H28F3N7O3
• Molecular Weight: 615.62 g/mol
• Exact Mass: 615.22
• IUPAC Name: benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
• SMILES: Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C32H28F3N7O3/c33-32(34,35)24-12-13-37-25(17-24)39-30(43)22-10-8-21(9-11-22)26-27-28(36)38-14-16-42(27)29(40-26)23-7-4-15-41(18-23)31(44)45-19-20-5-2-1-3-6-20/h1-3,5-6,8-14,16-17,23H,4,7,15,18-19H2,(H2,36,38)(H,37,39,43)/t23-/m1/s1
• InChIKey: DBGKTKAWLWVDRI-HSZRJFAPSA-N
• XLogP: 6.16
• TPSA: 127.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (CID 90323689) is benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.

What is the InChIKey of benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?

The InChIKey is DBGKTKAWLWVDRI-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H28F3N7O3/c33-32(34,35)24-12-13-37-25(17-24)39-30(43)22-10-8-21(9-11-22)26-27-28(36)38-14-16-42(27)29(40-26)23-7-4-15-41(18-23)31(44)45-19-20-5-2-1-3-6-20/h1-3,5-6,8-14,16-17,23H,4,7,15,18-19H2,(H2,36,38)(H,37,39,43)/t23-/m1/s1.

What are the key properties of benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?

benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 615.62 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90323689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).