(2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C30H30ClF3N6O5 — CID 25210915

About (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 25210915) has the molecular formula C30H30ClF3N6O5 and a molecular weight of 647.05 g/mol. Its IUPAC name is (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 25210915
• Molecular Formula: C30H30ClF3N6O5
• Molecular Weight: 647.05 g/mol
• Exact Mass: 646.19
• IUPAC Name: (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C30H30ClF3N6O5/c1-16-11-12-40(39-16)23-14-19(31)9-10-20(23)25(30(32,33)34)44-24-15-21(36-27(35)38-24)18-7-5-17(6-8-18)13-22(26(41)42)37-28(43)45-29(2,3)4/h5-12,14-15,22,25H,13H2,1-4H3,(H,37,43)(H,41,42)(H2,35,36,38)/t22-,25+/m0/s1
• InChIKey: WSJJQZIMUAGKSW-WIOPSUGQSA-N
• XLogP: 6.08
• TPSA: 154.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.05
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 25210915) is (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1.

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

The InChIKey is WSJJQZIMUAGKSW-WIOPSUGQSA-N. The full InChI is InChI=1S/C30H30ClF3N6O5/c1-16-11-12-40(39-16)23-14-19(31)9-10-20(23)25(30(32,33)34)44-24-15-21(36-27(35)38-24)18-7-5-17(6-8-18)13-22(26(41)42)37-28(43)45-29(2,3)4/h5-12,14-15,22,25H,13H2,1-4H3,(H,37,43)(H,41,42)(H2,35,36,38)/t22-,25+/m0/s1.

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

(2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 647.05 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 25210915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).