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

C17H19F5N4O — CID 143120692

IUPAC(3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2cc(C(F)(F)F)nc2C1)CC1CC=C(F)C=C1F
InChIInChI=1S/C17H19F5N4O/c18-11-2-1-10(13(19)6-11)5-12(23)7-16(27)26-4-3-25-8-14(17(20,21)22)24-15(25)9-26/h2,6,8,10,12H,1,3-5,7,9,23H2/t10?,12-/m1/s1
InChIKeyMSIDUMBQCICLEG-TVKKRMFBSA-N
MW390.36 g/mol
LogP3.08
Rot. Bonds4

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

(3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one (PubChem CID 143120692) has the molecular formula C17H19F5N4O and a molecular weight of 390.36 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
PubChem CID143120692
Molecular FormulaC17H19F5N4O
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name(3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2cc(C(F)(F)F)nc2C1)CC1CC=C(F)C=C1F
InChIInChI=1S/C17H19F5N4O/c18-11-2-1-10(13(19)6-11)5-12(23)7-16(27)26-4-3-25-8-14(17(20,21)22)24-15(25)9-26/h2,6,8,10,12H,1,3-5,7,9,23H2/t10?,12-/m1/s1
InChIKeyMSIDUMBQCICLEG-TVKKRMFBSA-N
XLogP3.08
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one (CID 143120692) is (3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one is N[C@@H](CC(=O)N1CCn2cc(C(F)(F)F)nc2C1)CC1CC=C(F)C=C1F.
What is the InChIKey of (3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The InChIKey is MSIDUMBQCICLEG-TVKKRMFBSA-N. The full InChI is InChI=1S/C17H19F5N4O/c18-11-2-1-10(13(19)6-11)5-12(23)7-16(27)26-4-3-25-8-14(17(20,21)22)24-15(25)9-26/h2,6,8,10,12H,1,3-5,7,9,23H2/t10?,12-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
(3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one has a molecular weight of 390.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,4-difluorocyclohexa-2,4-dien-1-yl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 143120692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).