N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

C123H93F18N27O11S3 — CID 161493448

About N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (PubChem CID 161493448) has the molecular formula C123H93F18N27O11S3 and a molecular weight of 2563.44 g/mol. Its IUPAC name is N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
• PubChem CID: 161493448
• Molecular Formula: C123H93F18N27O11S3
• Molecular Weight: 2563.44 g/mol
• Exact Mass: 2561.64
• IUPAC Name: N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
• SMILES: CC(C)(C)c1cc(NC(=O)c2cnc(CCC(=O)c3cc(-c4cccnc4F)ncn3)s2)ncn1.CC(CC(=O)c1cc(-c2cccnc2F)ncn1)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3cc(-c4cccnc4F)ncn3)no2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3cc(-c4cccnc4F)ncn3)s2)cc1C(F)(F)F
• InChI: InChI=1S/C25H19F4N5O3.C25H19F4N5O2S.C25H17F4N5O2.C24H16F5N5O2S.C24H22FN7O2S/c1-13-5-6-15(9-17(13)25(27,28)29)33-24(36)22-11-18(34-37-22)14(2)8-21(35)20-10-19(31-12-32-20)16-4-3-7-30-23(16)26;1-13-5-6-15(9-17(13)25(27,28)29)34-23(36)21-11-31-24(37-21)14(2)8-20(35)19-10-18(32-12-33-19)16-4-3-7-30-22(16)26;1-13(7-22(35)21-10-18(31-12-32-21)16-3-2-6-30-24(16)26)23-11-20(34-36-23)19-9-14-8-15(25(27,28)29)4-5-17(14)33-19;1-12(7-19(35)18-9-17(32-11-33-18)14-3-2-6-30-21(14)26)23-31-10-20(37-23)22(36)34-13-4-5-16(25)15(8-13)24(27,28)29;1-24(2,3)19-10-20(31-13-30-19)32-23(34)18-11-27-21(35-18)7-6-17(33)16-9-15(28-12-29-16)14-5-4-8-26-22(14)25/h3-7,9-12,14H,8H2,1-2H3,(H,33,36);3-7,9-12,14H,8H2,1-2H3,(H,34,36);2-6,8,10-13H,7,9H2,1H3;2-6,8-12H,7H2,1H3,(H,34,36);4-5,8-13H,6-7H2,1-3H3,(H,30,31,32,34)/t14-;;13-;;/m0.0../s1
• InChIKey: WFWXOGOHXGNWFE-GTGRXVMOSA-N
• XLogP: 27.66
• TPSA: 523.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2563.44
LogP ≤ 5	27.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

The IUPAC name of N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (CID 161493448) is N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

What is the SMILES notation for N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

The canonical SMILES for N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is CC(C)(C)c1cc(NC(=O)c2cnc(CCC(=O)c3cc(-c4cccnc4F)ncn3)s2)ncn1.CC(CC(=O)c1cc(-c2cccnc2F)ncn1)c1ncc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)s1.C[C@@H](CC(=O)c1cc(-c2cccnc2F)ncn1)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.Cc1ccc(NC(=O)c2cc([C@@H](C)CC(=O)c3cc(-c4cccnc4F)ncn3)no2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3cc(-c4cccnc4F)ncn3)s2)cc1C(F)(F)F.

What is the InChIKey of N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

The InChIKey is WFWXOGOHXGNWFE-GTGRXVMOSA-N. The full InChI is InChI=1S/C25H19F4N5O3.C25H19F4N5O2S.C25H17F4N5O2.C24H16F5N5O2S.C24H22FN7O2S/c1-13-5-6-15(9-17(13)25(27,28)29)33-24(36)22-11-18(34-37-22)14(2)8-21(35)20-10-19(31-12-32-20)16-4-3-7-30-23(16)26;1-13-5-6-15(9-17(13)25(27,28)29)34-23(36)21-11-31-24(37-21)14(2)8-20(35)19-10-18(32-12-33-19)16-4-3-7-30-22(16)26;1-13(7-22(35)21-10-18(31-12-32-21)16-3-2-6-30-24(16)26)23-11-20(34-36-23)19-9-14-8-15(25(27,28)29)4-5-17(14)33-19;1-12(7-19(35)18-9-17(32-11-33-18)14-3-2-6-30-21(14)26)23-31-10-20(37-23)22(36)34-13-4-5-16(25)15(8-13)24(27,28)29;1-24(2,3)19-10-20(31-13-30-19)32-23(34)18-11-27-21(35-18)7-6-17(33)16-9-15(28-12-29-16)14-5-4-8-26-22(14)25/h3-7,9-12,14H,8H2,1-2H3,(H,33,36);3-7,9-12,14H,8H2,1-2H3,(H,34,36);2-6,8,10-13H,7,9H2,1H3;2-6,8-12H,7H2,1H3,(H,34,36);4-5,8-13H,6-7H2,1-3H3,(H,30,31,32,34)/t14-;;13-;;/m0.0../s1.

What are the key properties of N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one has a molecular weight of 2563.44 g/mol, XLogP of 27.66, 34 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is sourced from PubChem (CID 161493448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).