(3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide

C25H30F6N6O3 — CID 155809095

IUPAC(3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide
SMILESCC(C)C[C@H](CC(N)=O)CC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C25H30F6N6O3/c1-13(2)5-14(6-20(32)38)7-22(39)33-16(8-15-9-18(27)19(28)11-17(15)26)10-23(40)36-3-4-37-21(12-36)34-35-24(37)25(29,30)31/h9,11,13-14,16H,3-8,10,12H2,1-2H3,(H2,32,38)(H,33,39)/t14-,16-/m1/s1
InChIKeyMATJRUSNFWBXLE-GDBMZVCRSA-N
MW576.54 g/mol
LogP3.10
Rot. Bonds11

About (3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide

(3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide (PubChem CID 155809095) has the molecular formula C25H30F6N6O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is (3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide.

Molecular Properties

Compound Name(3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide
PubChem CID155809095
Molecular FormulaC25H30F6N6O3
Molecular Weight576.54 g/mol
Exact Mass576.23
IUPAC Name(3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide
SMILESCC(C)C[C@H](CC(N)=O)CC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C25H30F6N6O3/c1-13(2)5-14(6-20(32)38)7-22(39)33-16(8-15-9-18(27)19(28)11-17(15)26)10-23(40)36-3-4-37-21(12-36)34-35-24(37)25(29,30)31/h9,11,13-14,16H,3-8,10,12H2,1-2H3,(H2,32,38)(H,33,39)/t14-,16-/m1/s1
InChIKeyMATJRUSNFWBXLE-GDBMZVCRSA-N
XLogP3.10
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide?
The IUPAC name of (3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide (CID 155809095) is (3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide.
What is the SMILES notation for (3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide?
The canonical SMILES for (3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide is CC(C)C[C@H](CC(N)=O)CC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide?
The InChIKey is MATJRUSNFWBXLE-GDBMZVCRSA-N. The full InChI is InChI=1S/C25H30F6N6O3/c1-13(2)5-14(6-20(32)38)7-22(39)33-16(8-15-9-18(27)19(28)11-17(15)26)10-23(40)36-3-4-37-21(12-36)34-35-24(37)25(29,30)31/h9,11,13-14,16H,3-8,10,12H2,1-2H3,(H2,32,38)(H,33,39)/t14-,16-/m1/s1.
What are the key properties of (3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide?
(3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide has a molecular weight of 576.54 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylpropyl)-N'-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]pentanediamide is sourced from PubChem (CID 155809095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).