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

C17H18F5N5O — CID 10150823

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIInChI=1S/C17H18F5N5O/c1-9-15-24-25-16(17(20,21)22)27(15)5-4-26(9)14(28)8-12(23)7-10-6-11(18)2-3-13(10)19/h2-3,6,9,12H,4-5,7-8,23H2,1H3/t9?,12-/m1/s1
InChIKeyPLKMQHKMKGBMFQ-FFFFSGIJSA-N
MW403.36 g/mol
LogP2.44
Rot. Bonds4

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

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 10150823) has the molecular formula C17H18F5N5O and a molecular weight of 403.36 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID10150823
Molecular FormulaC17H18F5N5O
Molecular Weight403.36 g/mol
Exact Mass403.14
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIInChI=1S/C17H18F5N5O/c1-9-15-24-25-16(17(20,21)22)27(15)5-4-26(9)14(28)8-12(23)7-10-6-11(18)2-3-13(10)19/h2-3,6,9,12H,4-5,7-8,23H2,1H3/t9?,12-/m1/s1
InChIKeyPLKMQHKMKGBMFQ-FFFFSGIJSA-N
XLogP2.44
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R)-3-amino-1-[(8S)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24777692
(3R)-3-amino-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2,2,2-trifluoroacetic acid
CID 172867652
3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 20628250
(3R)-3-amino-1-[(8R)-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776586
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde
CID 158988484
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
CID 71253039
(3R)-3-amino-1-[(8S)-8-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776592
(3R)-3-amino-1-[(8R)-8-benzyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24776803
(3R)-3-amino-1-[(8R)-8-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 24776698
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3,9-dimethyl-3-(trifluoromethyl)-5,6,7,9-tetrahydro-2H-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]butan-1-one
CID 163967849
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
3-amino-1-[6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 56672529

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 10150823) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is PLKMQHKMKGBMFQ-FFFFSGIJSA-N. The full InChI is InChI=1S/C17H18F5N5O/c1-9-15-24-25-16(17(20,21)22)27(15)5-4-26(9)14(28)8-12(23)7-10-6-11(18)2-3-13(10)19/h2-3,6,9,12H,4-5,7-8,23H2,1H3/t9?,12-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 403.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 10150823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).