(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile

C19H17F3N6O — CID 72706482

About (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile

(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile (PubChem CID 72706482) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
• PubChem CID: 72706482
• Molecular Formula: C19H17F3N6O
• Molecular Weight: 402.38 g/mol
• Exact Mass: 402.14
• IUPAC Name: (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(C[C@H](O)CC#N)c2)c1
• InChI: InChI=1S/C19H17F3N6O/c1-12-6-13(14-9-25-28(10-14)11-16(29)2-4-23)8-15(7-12)26-18-24-5-3-17(27-18)19(20,21)22/h3,5-10,16,29H,2,11H2,1H3,(H,24,26,27)/t16-/m1/s1
• InChIKey: WDDBGFSGULIMHO-MRXNPFEDSA-N
• XLogP: 3.69
• TPSA: 99.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.38
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile (CID 72706482) is (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile.

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

The canonical SMILES for (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(C[C@H](O)CC#N)c2)c1.

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

The InChIKey is WDDBGFSGULIMHO-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-12-6-13(14-9-25-28(10-14)11-16(29)2-4-23)8-15(7-12)26-18-24-5-3-17(27-18)19(20,21)22/h3,5-10,16,29H,2,11H2,1H3,(H,24,26,27)/t16-/m1/s1.

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

(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile has a molecular weight of 402.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 72706482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).