(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid

C22H20F2N6O3 — CID 90425851

About (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid

(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid (PubChem CID 90425851) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid
• PubChem CID: 90425851
• Molecular Formula: C22H20F2N6O3
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.16
• IUPAC Name: (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(=O)O
• InChI: InChI=1S/C22H20F2N6O3/c1-12(2)19(22(31)32)26-20-15(24)10-25-21(27-20)17-9-18(16-7-8-33-29-16)30(28-17)11-13-5-3-4-6-14(13)23/h3-10,12,19H,11H2,1-2H3,(H,31,32)(H,25,26,27)/t19-/m0/s1
• InChIKey: PKULEMUCNDYOMI-IBGZPJMESA-N
• XLogP: 3.84
• TPSA: 118.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid (CID 90425851) is (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid is CC(C)[C@H](Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(=O)O.

What is the InChIKey of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid?

The InChIKey is PKULEMUCNDYOMI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F2N6O3/c1-12(2)19(22(31)32)26-20-15(24)10-25-21(27-20)17-9-18(16-7-8-33-29-16)30(28-17)11-13-5-3-4-6-14(13)23/h3-10,12,19H,11H2,1-2H3,(H,31,32)(H,25,26,27)/t19-/m0/s1.

What are the key properties of (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid?

(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid has a molecular weight of 454.44 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 90425851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).