(2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol

C20H22F3N5O2 — CID 118208593

About (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol

(2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol (PubChem CID 118208593) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol.

Molecular Properties

• Compound Name: (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol
• PubChem CID: 118208593
• Molecular Formula: C20H22F3N5O2
• Molecular Weight: 421.42 g/mol
• Exact Mass: 421.17
• IUPAC Name: (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn([C@@H](C)[C@@](C)(O)CO)c2)c1
• InChI: InChI=1S/C20H22F3N5O2/c1-12-6-14(15-9-25-28(10-15)13(2)19(3,30)11-29)8-16(7-12)26-18-24-5-4-17(27-18)20(21,22)23/h4-10,13,29-30H,11H2,1-3H3,(H,24,26,27)/t13-,19-/m0/s1
• InChIKey: VHTPUFXIHPXUBQ-DJJJIMSYSA-N
• XLogP: 3.72
• TPSA: 96.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.42
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol?

The IUPAC name of (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol (CID 118208593) is (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol.

What is the SMILES notation for (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol?

The canonical SMILES for (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn([C@@H](C)[C@@](C)(O)CO)c2)c1.

What is the InChIKey of (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol?

The InChIKey is VHTPUFXIHPXUBQ-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-12-6-14(15-9-25-28(10-15)13(2)19(3,30)11-29)8-16(7-12)26-18-24-5-4-17(27-18)20(21,22)23/h4-10,13,29-30H,11H2,1-3H3,(H,24,26,27)/t13-,19-/m0/s1.

What are the key properties of (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol?

(2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol has a molecular weight of 421.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol is sourced from PubChem (CID 118208593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).