(2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide

C21H18ClF2N7O3 — CID 160957864

About (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide

(2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide (PubChem CID 160957864) has the molecular formula C21H18ClF2N7O3 and a molecular weight of 489.87 g/mol. Its IUPAC name is (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide
• PubChem CID: 160957864
• Molecular Formula: C21H18ClF2N7O3
• Molecular Weight: 489.87 g/mol
• Exact Mass: 489.11
• IUPAC Name: (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide
• SMILES: C[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc(Cl)c1F)C(N)=O
• InChI: InChI=1S/C21H18ClF2N7O3/c1-21(33,20(25)32)10-26-19-16(24)17(22)27-18(28-19)14-8-15(13-6-7-34-30-13)31(29-14)9-11-4-2-3-5-12(11)23/h2-8,33H,9-10H2,1H3,(H2,25,32)(H,26,27,28)/t21-/m0/s1
• InChIKey: MVCKGGHQBCDECF-NRFANRHFSA-N
• XLogP: 2.62
• TPSA: 144.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.87
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide?

The IUPAC name of (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide (CID 160957864) is (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide?

The canonical SMILES for (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide is C[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc(Cl)c1F)C(N)=O.

What is the InChIKey of (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide?

The InChIKey is MVCKGGHQBCDECF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18ClF2N7O3/c1-21(33,20(25)32)10-26-19-16(24)17(22)27-18(28-19)14-8-15(13-6-7-34-30-13)31(29-14)9-11-4-2-3-5-12(11)23/h2-8,33H,9-10H2,1H3,(H2,25,32)(H,26,27,28)/t21-/m0/s1.

What are the key properties of (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide?

(2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide has a molecular weight of 489.87 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[6-chloro-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 160957864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).