2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid

C26H20F9N7O7 — CID 175190006

IUPAC2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O[C@@]1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1)C(=O)O
InChIInChI=1S/C26H20F9N7O7/c27-24(28,29)14-3-1-2-13(38-14)18-39-20(37-12-4-6-36-15(8-12)25(30,31)32)41-21(40-18)42-7-5-23(11-42,26(33,34)35)49-17(45)10-22(48,19(46)47)9-16(43)44/h1-4,6,8,48H,5,7,9-11H2,(H,43,44)(H,46,47)(H,36,37,39,40,41)/t22?,23-/m0/s1
InChIKeyCCWBINBPJXZSGU-WCSIJFPASA-N
MW713.47 g/mol
LogP3.84
Rot. Bonds10

About 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid (PubChem CID 175190006) has the molecular formula C26H20F9N7O7 and a molecular weight of 713.47 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid
PubChem CID175190006
Molecular FormulaC26H20F9N7O7
Molecular Weight713.47 g/mol
Exact Mass713.13
IUPAC Name2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O[C@@]1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1)C(=O)O
InChIInChI=1S/C26H20F9N7O7/c27-24(28,29)14-3-1-2-13(38-14)18-39-20(37-12-4-6-36-15(8-12)25(30,31)32)41-21(40-18)42-7-5-23(11-42,26(33,34)35)49-17(45)10-22(48,19(46)47)9-16(43)44/h1-4,6,8,48H,5,7,9-11H2,(H,43,44)(H,46,47)(H,36,37,39,40,41)/t22?,23-/m0/s1
InChIKeyCCWBINBPJXZSGU-WCSIJFPASA-N
XLogP3.84
TPSA200.85 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.47
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid (CID 175190006) is 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid is O=C(O)CC(O)(CC(=O)O[C@@]1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid?
The InChIKey is CCWBINBPJXZSGU-WCSIJFPASA-N. The full InChI is InChI=1S/C26H20F9N7O7/c27-24(28,29)14-3-1-2-13(38-14)18-39-20(37-12-4-6-36-15(8-12)25(30,31)32)41-21(40-18)42-7-5-23(11-42,26(33,34)35)49-17(45)10-22(48,19(46)47)9-16(43)44/h1-4,6,8,48H,5,7,9-11H2,(H,43,44)(H,46,47)(H,36,37,39,40,41)/t22?,23-/m0/s1.
What are the key properties of 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid has a molecular weight of 713.47 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid is sourced from PubChem (CID 175190006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).