(2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid

C33H31F3N4O6 — CID 143980813

About (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid

(2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (PubChem CID 143980813) has the molecular formula C33H31F3N4O6 and a molecular weight of 636.63 g/mol. Its IUPAC name is (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.

Molecular Properties

• Compound Name: (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
• PubChem CID: 143980813
• Molecular Formula: C33H31F3N4O6
• Molecular Weight: 636.63 g/mol
• Exact Mass: 636.22
• IUPAC Name: (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
• SMILES: COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C/C(=N/C(=O)OC(C)(C)C)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1
• InChI: InChI=1S/C33H31F3N4O6/c1-32(2,3)46-31(43)39-26(29(41)42)16-19-8-10-21(11-9-19)25-18-27(40-30(37)38-25)45-28(33(34,35)36)22-14-12-20(13-15-22)23-6-5-7-24(17-23)44-4/h5-15,17-18,28H,16H2,1-4H3,(H,41,42)(H2,37,38,40)/b39-26-/t28-/m1/s1
• InChIKey: VBCGIOYJRRLBAH-GXMBZHGISA-N
• XLogP: 7.09
• TPSA: 146.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.63
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?

The IUPAC name of (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (CID 143980813) is (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.

What is the SMILES notation for (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?

The canonical SMILES for (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C/C(=N/C(=O)OC(C)(C)C)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1.

What is the InChIKey of (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?

The InChIKey is VBCGIOYJRRLBAH-GXMBZHGISA-N. The full InChI is InChI=1S/C33H31F3N4O6/c1-32(2,3)46-31(43)39-26(29(41)42)16-19-8-10-21(11-9-19)25-18-27(40-30(37)38-25)45-28(33(34,35)36)22-14-12-20(13-15-22)23-6-5-7-24(17-23)44-4/h5-15,17-18,28H,16H2,1-4H3,(H,41,42)(H2,37,38,40)/b39-26-/t28-/m1/s1.

What are the key properties of (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?

(2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid has a molecular weight of 636.63 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is sourced from PubChem (CID 143980813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).