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

C20H22F5N5O2 — CID 10049845

IUPAC(3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1C(O)C1CC1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H22F5N5O2/c21-13-4-1-10(8-14(13)22)7-12(26)9-15(31)29-5-6-30-18(16(29)17(32)11-2-3-11)27-19(28-30)20(23,24)25/h1,4,8,11-12,16-17,32H,2-3,5-7,9,26H2/t12-,16?,17?/m1/s1
InChIKeyVRSHHJAUFFTHQS-AXOLYNHLSA-N
MW459.42 g/mol
LogP2.19
Rot. Bonds6

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

(3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one (PubChem CID 10049845) has the molecular formula C20H22F5N5O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is (3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one
PubChem CID10049845
Molecular FormulaC20H22F5N5O2
Molecular Weight459.42 g/mol
Exact Mass459.17
IUPAC Name(3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1C(O)C1CC1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H22F5N5O2/c21-13-4-1-10(8-14(13)22)7-12(26)9-15(31)29-5-6-30-18(16(29)17(32)11-2-3-11)27-19(28-30)20(23,24)25/h1,4,8,11-12,16-17,32H,2-3,5-7,9,26H2/t12-,16?,17?/m1/s1
InChIKeyVRSHHJAUFFTHQS-AXOLYNHLSA-N
XLogP2.19
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-amino-4-(3,4-difluorophenyl)-1-[8-(4-fluorophenyl)-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 10238900
(3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2-[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylacetamide;methane
CID 160649549
(2S)-1-[(3R)-3-amino-4-(3,4-difluorophenyl)butanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 10205414
(3R)-3-amino-4-(3,4-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;hydrochloride
CID 11487118
(3R)-3-amino-1-[(2S)-2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45273589
(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-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 10150823
(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-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride
CID 131724362
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one (CID 10049845) is (3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1C(O)C1CC1)Cc1ccc(F)c(F)c1.
What is the InChIKey of (3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one?
The InChIKey is VRSHHJAUFFTHQS-AXOLYNHLSA-N. The full InChI is InChI=1S/C20H22F5N5O2/c21-13-4-1-10(8-14(13)22)7-12(26)9-15(31)29-5-6-30-18(16(29)17(32)11-2-3-11)27-19(28-30)20(23,24)25/h1,4,8,11-12,16-17,32H,2-3,5-7,9,26H2/t12-,16?,17?/m1/s1.
What are the key properties of (3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one?
(3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one has a molecular weight of 459.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[8-[cyclopropyl(hydroxy)methyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-4-(3,4-difluorophenyl)butan-1-one is sourced from PubChem (CID 10049845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).