(3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C18H22F5N5O — CID 69362830

IUPAC(3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C(C)C2=NN(C(F)F)CN21
InChIInChI=1S/C18H22F5N5O/c1-9-7-26(10(2)17-25-28(18(22)23)8-27(9)17)16(29)5-12(24)3-11-4-14(20)15(21)6-13(11)19/h4,6,9-10,12,18H,3,5,7-8,24H2,1-2H3/t9?,10?,12-/m1/s1
InChIKeyKZYGRZOMRLFLKN-RTYFJBAXSA-N
MW419.40 g/mol
LogP2.09
Rot. Bonds5

About (3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 69362830) has the molecular formula C18H22F5N5O and a molecular weight of 419.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID69362830
Molecular FormulaC18H22F5N5O
Molecular Weight419.40 g/mol
Exact Mass419.17
IUPAC Name(3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCC1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C(C)C2=NN(C(F)F)CN21
InChIInChI=1S/C18H22F5N5O/c1-9-7-26(10(2)17-25-28(18(22)23)8-27(9)17)16(29)5-12(24)3-11-4-14(20)15(21)6-13(11)19/h4,6,9-10,12,18H,3,5,7-8,24H2,1-2H3/t9?,10?,12-/m1/s1
InChIKeyKZYGRZOMRLFLKN-RTYFJBAXSA-N
XLogP2.09
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 69362830) is (3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is CC1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C(C)C2=NN(C(F)F)CN21.
What is the InChIKey of (3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is KZYGRZOMRLFLKN-RTYFJBAXSA-N. The full InChI is InChI=1S/C18H22F5N5O/c1-9-7-26(10(2)17-25-28(18(22)23)8-27(9)17)16(29)5-12(24)3-11-4-14(20)15(21)6-13(11)19/h4,6,9-10,12,18H,3,5,7-8,24H2,1-2H3/t9?,10?,12-/m1/s1.
What are the key properties of (3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 419.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 69362830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).