benzyl N-[(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]carbamate

C33H30F3N7O3 — CID 90323703

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

benzyl N-[(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]carbamate (PubChem CID 90323703) has the molecular formula C33H30F3N7O3 and a molecular weight of 629.64 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]carbamate
• PubChem CID: 90323703
• Molecular Formula: C33H30F3N7O3
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.24
• IUPAC Name: benzyl N-[(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]carbamate
• SMILES: Nc1nccn2c([C@@H]3CCC[C@H](NC(=O)OCc4ccccc4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
• InChI: InChI=1S/C33H30F3N7O3/c34-33(35,36)24-13-14-38-26(18-24)41-31(44)22-11-9-21(10-12-22)27-28-29(37)39-15-16-43(28)30(42-27)23-7-4-8-25(17-23)40-32(45)46-19-20-5-2-1-3-6-20/h1-3,5-6,9-16,18,23,25H,4,7-8,17,19H2,(H2,37,39)(H,40,45)(H,38,41,44)/t23-,25+/m1/s1
• InChIKey: PFVVRGXTHDNTRW-NOZRDPDXSA-N
• XLogP: 6.60
• TPSA: 136.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]carbamate (CID 90323703) is benzyl N-[(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]carbamate.

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

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

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

The InChIKey is PFVVRGXTHDNTRW-NOZRDPDXSA-N. The full InChI is InChI=1S/C33H30F3N7O3/c34-33(35,36)24-13-14-38-26(18-24)41-31(44)22-11-9-21(10-12-22)27-28-29(37)39-15-16-43(28)30(42-27)23-7-4-8-25(17-23)40-32(45)46-19-20-5-2-1-3-6-20/h1-3,5-6,9-16,18,23,25H,4,7-8,17,19H2,(H2,37,39)(H,40,45)(H,38,41,44)/t23-,25+/m1/s1.

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

benzyl N-[(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]carbamate has a molecular weight of 629.64 g/mol, XLogP of 6.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]carbamate is sourced from PubChem (CID 90323703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).