(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

C19H24F5N5O — CID 163967849

IUPAC(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
SMILESCC1C2=NNC(C)(C(F)(F)F)N2CCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIInChI=1S/C19H24F5N5O/c1-11-17-26-27-18(2,19(22,23)24)29(17)7-3-6-28(11)16(30)10-14(25)9-12-8-13(20)4-5-15(12)21/h4-5,8,11,14,27H,3,6-7,9-10,25H2,1-2H3/t11?,14-,18?/m1/s1
InChIKeySNJQTBGCSZSECK-NDBLMLTRSA-N
MW433.43 g/mol
LogP2.34
Rot. Bonds4

About (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

(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 (PubChem CID 163967849) has the molecular formula C19H24F5N5O and a molecular weight of 433.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163967849
Molecular FormulaC19H24F5N5O
Molecular Weight433.43 g/mol
Exact Mass433.19
IUPAC Name(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
SMILESCC1C2=NNC(C)(C(F)(F)F)N2CCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIInChI=1S/C19H24F5N5O/c1-11-17-26-27-18(2,19(22,23)24)29(17)7-3-6-28(11)16(30)10-14(25)9-12-8-13(20)4-5-15(12)21/h4-5,8,11,14,27H,3,6-7,9-10,25H2,1-2H3/t11?,14-,18?/m1/s1
InChIKeySNJQTBGCSZSECK-NDBLMLTRSA-N
XLogP2.34
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 23647121
(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
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
4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one
CID 10403178
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-propyl-1,4-diazepan-2-one
CID 70338023
(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-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
(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-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 10200270

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C2=NNC(C)(C(F)(F)F)N2CCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F.
What is the InChIKey of (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?
The InChIKey is SNJQTBGCSZSECK-NDBLMLTRSA-N. The full InChI is InChI=1S/C19H24F5N5O/c1-11-17-26-27-18(2,19(22,23)24)29(17)7-3-6-28(11)16(30)10-14(25)9-12-8-13(20)4-5-15(12)21/h4-5,8,11,14,27H,3,6-7,9-10,25H2,1-2H3/t11?,14-,18?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 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-[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 is sourced from PubChem (CID 163967849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).