3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C32H31F4N5O6 — CID 66743683

About 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 66743683) has the molecular formula C32H31F4N5O6 and a molecular weight of 657.62 g/mol. Its IUPAC name is 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 66743683
• Molecular Formula: C32H31F4N5O6
• Molecular Weight: 657.62 g/mol
• Exact Mass: 657.22
• IUPAC Name: 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1cncc(-c2ccc(C(Oc3cc(-c4ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc4)nc(N)n3)C(F)(F)F)c(F)c2)c1
• InChI: InChI=1S/C32H31F4N5O6/c1-31(2,3)47-30(44)40-25(28(42)43)11-17-5-7-18(8-6-17)24-14-26(41-29(37)39-24)46-27(32(34,35)36)22-10-9-19(13-23(22)33)20-12-21(45-4)16-38-15-20/h5-10,12-16,25,27H,11H2,1-4H3,(H,40,44)(H,42,43)(H2,37,39,41)
• InChIKey: HWJFQDKAZGIGSY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 158.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 66743683) is 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cncc(-c2ccc(C(Oc3cc(-c4ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc4)nc(N)n3)C(F)(F)F)c(F)c2)c1.

What is the InChIKey of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is HWJFQDKAZGIGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5O6/c1-31(2,3)47-30(44)40-25(28(42)43)11-17-5-7-18(8-6-17)24-14-26(41-29(37)39-24)46-27(32(34,35)36)22-10-9-19(13-23(22)33)20-12-21(45-4)16-38-15-20/h5-10,12-16,25,27H,11H2,1-4H3,(H,40,44)(H,42,43)(H2,37,39,41).

What are the key properties of 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 657.62 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-fluoro-4-(5-methoxy-3-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 66743683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).