(2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C25H23ClF2N6O3 — CID 141355182

About (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 141355182) has the molecular formula C25H23ClF2N6O3 and a molecular weight of 528.95 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 141355182
• Molecular Formula: C25H23ClF2N6O3
• Molecular Weight: 528.95 g/mol
• Exact Mass: 528.15
• IUPAC Name: (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: Cc1ccn(-c2ccc(Cl)cc2[C@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)F)n1
• InChI: InChI=1S/C25H23ClF2N6O3/c1-13-8-9-34(33-13)20-7-6-16(26)11-17(20)22(23(27)28)37-21-12-19(31-25(30)32-21)15-4-2-14(3-5-15)10-18(29)24(35)36/h2-9,11-12,18,22-23H,10,29H2,1H3,(H,35,36)(H2,30,31,32)/t18-,22-/m0/s1
• InChIKey: OTFUHHVXMYZBTR-AVRDEDQJSA-N
• XLogP: 4.21
• TPSA: 142.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.95
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 141355182) is (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Cc1ccn(-c2ccc(Cl)cc2[C@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)F)n1.

What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The InChIKey is OTFUHHVXMYZBTR-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H23ClF2N6O3/c1-13-8-9-34(33-13)20-7-6-16(26)11-17(20)22(23(27)28)37-21-12-19(31-25(30)32-21)15-4-2-14(3-5-15)10-18(29)24(35)36/h2-9,11-12,18,22-23H,10,29H2,1H3,(H,35,36)(H2,30,31,32)/t18-,22-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 528.95 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[2-amino-6-[(1S)-1-[5-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2-difluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 141355182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).