lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate

C45H46F6LiN13O3 — CID 167560176

About lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate

lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate (PubChem CID 167560176) has the molecular formula C45H46F6LiN13O3 and a molecular weight of 937.88 g/mol. Its IUPAC name is lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate.

Molecular Properties

• Compound Name: lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
• PubChem CID: 167560176
• Molecular Formula: C45H46F6LiN13O3
• Molecular Weight: 937.88 g/mol
• Exact Mass: 937.39
• IUPAC Name: lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
• SMILES: CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn([C@@H](C)C(F)(F)F)c3)ncc2C)cc1.CC[C@H](N)C#N.Cc1cnc(Nc2cnn([C@@H](C)C(F)(F)F)c2)nc1-c1ccc(C(=O)[O-])cc1.[Li+]
• InChI: InChI=1S/C23H23F3N6O.C18H16F3N5O2.C4H8N2.Li/c1-4-16(10-27)9-20(33)17-5-7-18(8-6-17)21-14(2)11-28-22(31-21)30-19-12-29-32(13-19)15(3)23(24,25)26;1-10-7-22-17(24-14-8-23-26(9-14)11(2)18(19,20)21)25-15(10)12-3-5-13(6-4-12)16(27)28;1-2-4(6)3-5;/h5-8,11-13,15-16H,4,9H2,1-3H3,(H,28,30,31);3-9,11H,1-2H3,(H,27,28)(H,22,24,25);4H,2,6H2,1H3;/q;;;+1/p-1/t15-,16+;11-;4-;/m000./s1
• InChIKey: DNXSFINJKYPTRZ-NIUAUKHISA-M
• XLogP: 5.77
• TPSA: 242.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.88
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?

The IUPAC name of lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate (CID 167560176) is lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate.

What is the SMILES notation for lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?

The canonical SMILES for lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate is CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn([C@@H](C)C(F)(F)F)c3)ncc2C)cc1.CC[C@H](N)C#N.Cc1cnc(Nc2cnn([C@@H](C)C(F)(F)F)c2)nc1-c1ccc(C(=O)[O-])cc1.[Li+].

What is the InChIKey of lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?

The InChIKey is DNXSFINJKYPTRZ-NIUAUKHISA-M. The full InChI is InChI=1S/C23H23F3N6O.C18H16F3N5O2.C4H8N2.Li/c1-4-16(10-27)9-20(33)17-5-7-18(8-6-17)21-14(2)11-28-22(31-21)30-19-12-29-32(13-19)15(3)23(24,25)26;1-10-7-22-17(24-14-8-23-26(9-14)11(2)18(19,20)21)25-15(10)12-3-5-13(6-4-12)16(27)28;1-2-4(6)3-5;/h5-8,11-13,15-16H,4,9H2,1-3H3,(H,28,30,31);3-9,11H,1-2H3,(H,27,28)(H,22,24,25);4H,2,6H2,1H3;/q;;;+1/p-1/t15-,16+;11-;4-;/m000./s1.

What are the key properties of lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?

lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate has a molecular weight of 937.88 g/mol, XLogP of 5.77, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 167560176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).