(3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid

C22H22F6N5O5P — CID 56650988

About (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid

(3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid (PubChem CID 56650988) has the molecular formula C22H22F6N5O5P and a molecular weight of 581.41 g/mol. Its IUPAC name is (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
• PubChem CID: 56650988
• Molecular Formula: C22H22F6N5O5P
• Molecular Weight: 581.41 g/mol
• Exact Mass: 581.13
• IUPAC Name: (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid
• SMILES: N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3cccnc3)c2C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
• InChI: InChI=1S/C22H19F6N5O.H3O4P/c23-15-9-17(25)16(24)7-13(15)6-14(29)8-19(34)32-4-5-33-18(11-32)20(12-2-1-3-30-10-12)31-21(33)22(26,27)28;1-5(2,3)4/h1-3,7,9-10,14H,4-6,8,11,29H2;(H3,1,2,3,4)/t14-;/m1./s1
• InChIKey: ONZIIHCUWHVRKY-PFEQFJNWSA-N
• XLogP: 2.75
• TPSA: 154.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.41
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid?

The IUPAC name of (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid (CID 56650988) is (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid.

What is the SMILES notation for (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid?

The canonical SMILES for (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid is N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3cccnc3)c2C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O.

What is the InChIKey of (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid?

The InChIKey is ONZIIHCUWHVRKY-PFEQFJNWSA-N. The full InChI is InChI=1S/C22H19F6N5O.H3O4P/c23-15-9-17(25)16(24)7-13(15)6-14(29)8-19(34)32-4-5-33-18(11-32)20(12-2-1-3-30-10-12)31-21(33)22(26,27)28;1-5(2,3)4/h1-3,7,9-10,14H,4-6,8,11,29H2;(H3,1,2,3,4)/t14-;/m1./s1.

What are the key properties of (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid?

(3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid has a molecular weight of 581.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[1-pyridin-3-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid is sourced from PubChem (CID 56650988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).