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

C32H32F3N5O6 — CID 66743336

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

3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[4-(6-methoxy-2-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 66743336) has the molecular formula C32H32F3N5O6 and a molecular weight of 639.63 g/mol. Its IUPAC name is 3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[4-(6-methoxy-2-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[4-(6-methoxy-2-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 66743336
• Molecular Formula: C32H32F3N5O6
• Molecular Weight: 639.63 g/mol
• Exact Mass: 639.23
• IUPAC Name: 3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[4-(6-methoxy-2-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1cccc(-c2ccc([C@H](Oc3cc(-c4ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)n1
• InChI: InChI=1S/C32H32F3N5O6/c1-31(2,3)46-30(43)39-24(28(41)42)16-18-8-10-20(11-9-18)23-17-26(40-29(36)38-23)45-27(32(33,34)35)21-14-12-19(13-15-21)22-6-5-7-25(37-22)44-4/h5-15,17,24,27H,16H2,1-4H3,(H,39,43)(H,41,42)(H2,36,38,40)/t24?,27-/m0/s1
• InChIKey: JBNHJYGLRPSMFT-WKDCXCOVSA-N
• XLogP: 6.00
• TPSA: 158.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[4-(6-methoxy-2-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 66743336) is 3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[4-(6-methoxy-2-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-[(1S)-2,2,2-trifluoro-1-[4-(6-methoxy-2-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[4-(6-methoxy-2-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1cccc(-c2ccc([C@H](Oc3cc(-c4ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)n1.

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

The InChIKey is JBNHJYGLRPSMFT-WKDCXCOVSA-N. The full InChI is InChI=1S/C32H32F3N5O6/c1-31(2,3)46-30(43)39-24(28(41)42)16-18-8-10-20(11-9-18)23-17-26(40-29(36)38-23)45-27(32(33,34)35)21-14-12-19(13-15-21)22-6-5-7-25(37-22)44-4/h5-15,17,24,27H,16H2,1-4H3,(H,39,43)(H,41,42)(H2,36,38,40)/t24?,27-/m0/s1.

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

3-[4-[2-amino-6-[(1S)-2,2,2-trifluoro-1-[4-(6-methoxy-2-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 639.63 g/mol, XLogP of 6.00, 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-[(1S)-2,2,2-trifluoro-1-[4-(6-methoxy-2-pyridinyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 66743336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).