(2S)-2-[[(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]amino]-2-phenylacetamide

C24H22F6N6O2 — CID 58420444

IUPAC(2S)-2-[[(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]amino]-2-phenylacetamide
SMILESNC(=O)[C@@H](N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)c1ccccc1
InChIInChI=1S/C24H22F6N6O2/c25-16-11-18(27)17(26)9-14(16)8-15(32-21(22(31)38)13-4-2-1-3-5-13)10-20(37)35-6-7-36-19(12-35)33-34-23(36)24(28,29)30/h1-5,9,11,15,21,32H,6-8,10,12H2,(H2,31,38)/t15-,21+/m1/s1
InChIKeyDQIPFFHYFVHRIT-VFNWGFHPSA-N
MW540.47 g/mol
LogP2.87
Rot. Bonds8

About (2S)-2-[[(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]amino]-2-phenylacetamide

(2S)-2-[[(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]amino]-2-phenylacetamide (PubChem CID 58420444) has the molecular formula C24H22F6N6O2 and a molecular weight of 540.47 g/mol. Its IUPAC name is (2S)-2-[[(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]amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[[(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]amino]-2-phenylacetamide
PubChem CID58420444
Molecular FormulaC24H22F6N6O2
Molecular Weight540.47 g/mol
Exact Mass540.17
IUPAC Name(2S)-2-[[(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]amino]-2-phenylacetamide
SMILESNC(=O)[C@@H](N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)c1ccccc1
InChIInChI=1S/C24H22F6N6O2/c25-16-11-18(27)17(26)9-14(16)8-15(32-21(22(31)38)13-4-2-1-3-5-13)10-20(37)35-6-7-36-19(12-35)33-34-23(36)24(28,29)30/h1-5,9,11,15,21,32H,6-8,10,12H2,(H2,31,38)/t15-,21+/m1/s1
InChIKeyDQIPFFHYFVHRIT-VFNWGFHPSA-N
XLogP2.87
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(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]amino]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(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]amino]-2-phenylacetamide?
The IUPAC name of (2S)-2-[[(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]amino]-2-phenylacetamide (CID 58420444) is (2S)-2-[[(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]amino]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[[(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]amino]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[[(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]amino]-2-phenylacetamide is NC(=O)[C@@H](N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)c1ccccc1.
What is the InChIKey of (2S)-2-[[(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]amino]-2-phenylacetamide?
The InChIKey is DQIPFFHYFVHRIT-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H22F6N6O2/c25-16-11-18(27)17(26)9-14(16)8-15(32-21(22(31)38)13-4-2-1-3-5-13)10-20(37)35-6-7-36-19(12-35)33-34-23(36)24(28,29)30/h1-5,9,11,15,21,32H,6-8,10,12H2,(H2,31,38)/t15-,21+/m1/s1.
What are the key properties of (2S)-2-[[(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]amino]-2-phenylacetamide?
(2S)-2-[[(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]amino]-2-phenylacetamide has a molecular weight of 540.47 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(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]amino]-2-phenylacetamide is sourced from PubChem (CID 58420444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).