N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one

C112H100F4N14O11 — CID 158307218

About N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one

N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one (PubChem CID 158307218) has the molecular formula C112H100F4N14O11 and a molecular weight of 1894.11 g/mol. Its IUPAC name is N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one.

Molecular Properties

• Compound Name: N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one
• PubChem CID: 158307218
• Molecular Formula: C112H100F4N14O11
• Molecular Weight: 1894.11 g/mol
• Exact Mass: 1892.76
• IUPAC Name: N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one
• SMILES: C=CC(=O)CCc1cccc([C@H](C)Cc2cncc(-c3ccc(C)c(OC)c3)n2)c1.COc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O.COc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cccc(C)c4)c3)nc(C#N)n2)ccc1O.COc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cccc(F)c4)c3)nc(C#N)n2)ccc1O
• InChI: InChI=1S/C29H23F3N4O3.C29H26N4O3.C28H23FN4O3.C26H28N2O2/c1-17(11-23-15-24(36-27(16-33)34-23)19-9-10-25(37)26(14-19)39-2)18-5-4-8-22(13-18)35-28(38)20-6-3-7-21(12-20)29(30,31)32;1-18-6-4-8-22(12-18)29(35)32-23-9-5-7-20(14-23)19(2)13-24-16-25(33-28(17-30)31-24)21-10-11-26(34)27(15-21)36-3;1-17(18-5-4-8-22(13-18)32-28(35)20-6-3-7-21(29)12-20)11-23-15-24(33-27(16-30)31-23)19-9-10-25(34)26(14-19)36-2;1-5-24(29)12-10-20-7-6-8-21(14-20)19(3)13-23-16-27-17-25(28-23)22-11-9-18(2)26(15-22)30-4/h3-10,12-15,17,37H,11H2,1-2H3,(H,35,38);4-12,14-16,19,34H,13H2,1-3H3,(H,32,35);3-10,12-15,17,34H,11H2,1-2H3,(H,32,35);5-9,11,14-17,19H,1,10,12-13H2,2-4H3/t17-;19-;17-;19-/m1111/s1
• InChIKey: GNFNKXZQUZUSGG-YXXOCIPQSA-N
• XLogP: 22.94
• TPSA: 376.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1894.11
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one?

The IUPAC name of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one (CID 158307218) is N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one.

What is the SMILES notation for N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one?

The canonical SMILES for N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one is C=CC(=O)CCc1cccc([C@H](C)Cc2cncc(-c3ccc(C)c(OC)c3)n2)c1.COc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc(C#N)n2)ccc1O.COc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cccc(C)c4)c3)nc(C#N)n2)ccc1O.COc1cc(-c2cc(C[C@@H](C)c3cccc(NC(=O)c4cccc(F)c4)c3)nc(C#N)n2)ccc1O.

What is the InChIKey of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one?

The InChIKey is GNFNKXZQUZUSGG-YXXOCIPQSA-N. The full InChI is InChI=1S/C29H23F3N4O3.C29H26N4O3.C28H23FN4O3.C26H28N2O2/c1-17(11-23-15-24(36-27(16-33)34-23)19-9-10-25(37)26(14-19)39-2)18-5-4-8-22(13-18)35-28(38)20-6-3-7-21(12-20)29(30,31)32;1-18-6-4-8-22(12-18)29(35)32-23-9-5-7-20(14-23)19(2)13-24-16-25(33-28(17-30)31-24)21-10-11-26(34)27(15-21)36-3;1-17(18-5-4-8-22(13-18)32-28(35)20-6-3-7-21(29)12-20)11-23-15-24(33-27(16-30)31-23)19-9-10-25(34)26(14-19)36-2;1-5-24(29)12-10-20-7-6-8-21(14-20)19(3)13-23-16-27-17-25(28-23)22-11-9-18(2)26(15-22)30-4/h3-10,12-15,17,37H,11H2,1-2H3,(H,35,38);4-12,14-16,19,34H,13H2,1-3H3,(H,32,35);3-10,12-15,17,34H,11H2,1-2H3,(H,32,35);5-9,11,14-17,19H,1,10,12-13H2,2-4H3/t17-;19-;17-;19-/m1111/s1.

What are the key properties of N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one?

N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one has a molecular weight of 1894.11 g/mol, XLogP of 22.94, 30 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one is sourced from PubChem (CID 158307218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).