(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid

C21H20F3N5O3 — CID 135221211

IUPAC(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N[C@H](C(=O)O)C(C)O)nc2)c1
InChIInChI=1S/C21H20F3N5O3/c1-11-7-14(13-3-4-17(26-10-13)29-18(12(2)30)19(31)32)9-15(8-11)27-20-25-6-5-16(28-20)21(22,23)24/h3-10,12,18,30H,1-2H3,(H,26,29)(H,31,32)(H,25,27,28)/t12?,18-/m0/s1
InChIKeyMBCVLBIYCMENLC-ZJFPTPTDSA-N
MW447.42 g/mol
LogP3.86
Rot. Bonds7

About (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid

(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid (PubChem CID 135221211) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
PubChem CID135221211
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N[C@H](C(=O)O)C(C)O)nc2)c1
InChIInChI=1S/C21H20F3N5O3/c1-11-7-14(13-3-4-17(26-10-13)29-18(12(2)30)19(31)32)9-15(8-11)27-20-25-6-5-16(28-20)21(22,23)24/h3-10,12,18,30H,1-2H3,(H,26,29)(H,31,32)(H,25,27,28)/t12?,18-/m0/s1
InChIKeyMBCVLBIYCMENLC-ZJFPTPTDSA-N
XLogP3.86
TPSA120.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic 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 (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid (CID 135221211) is (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N[C@H](C(=O)O)C(C)O)nc2)c1.
What is the InChIKey of (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid?
The InChIKey is MBCVLBIYCMENLC-ZJFPTPTDSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-11-7-14(13-3-4-17(26-10-13)29-18(12(2)30)19(31)32)9-15(8-11)27-20-25-6-5-16(28-20)21(22,23)24/h3-10,12,18,30H,1-2H3,(H,26,29)(H,31,32)(H,25,27,28)/t12?,18-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid?
(2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid has a molecular weight of 447.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 135221211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).