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

C18H18F6N4O — CID 74221499

IUPAC(3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC[C@@H]1c2cnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H18F6N4O/c1-9-15-8-26-17(18(22,23)24)28(15)3-2-27(9)16(29)6-11(25)4-10-5-13(20)14(21)7-12(10)19/h5,7-9,11H,2-4,6,25H2,1H3/t9-,11-/m1/s1
InChIKeyAEAPWXUIBZJCNV-MWLCHTKSSA-N
MW420.36 g/mol
LogP3.18
Rot. Bonds4

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

(3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 74221499) has the molecular formula C18H18F6N4O and a molecular weight of 420.36 g/mol. Its IUPAC name is (3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID74221499
Molecular FormulaC18H18F6N4O
Molecular Weight420.36 g/mol
Exact Mass420.14
IUPAC Name(3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC[C@@H]1c2cnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H18F6N4O/c1-9-15-8-26-17(18(22,23)24)28(15)3-2-27(9)16(29)6-11(25)4-10-5-13(20)14(21)7-12(10)19/h5,7-9,11H,2-4,6,25H2,1H3/t9-,11-/m1/s1
InChIKeyAEAPWXUIBZJCNV-MWLCHTKSSA-N
XLogP3.18
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 74221499) is (3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is C[C@@H]1c2cnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is AEAPWXUIBZJCNV-MWLCHTKSSA-N. The full InChI is InChI=1S/C18H18F6N4O/c1-9-15-8-26-17(18(22,23)24)28(15)3-2-27(9)16(29)6-11(25)4-10-5-13(20)14(21)7-12(10)19/h5,7-9,11H,2-4,6,25H2,1H3/t9-,11-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 420.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(8R)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 74221499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).