ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide

C76H69F7N14O10 — CID 161164638

About ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide

ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide (PubChem CID 161164638) has the molecular formula C76H69F7N14O10 and a molecular weight of 1471.46 g/mol. Its IUPAC name is ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide.

Molecular Properties

• Compound Name: ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide
• PubChem CID: 161164638
• Molecular Formula: C76H69F7N14O10
• Molecular Weight: 1471.46 g/mol
• Exact Mass: 1470.52
• IUPAC Name: ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide
• SMILES: CCOC(N)=Nc1ncc(C#Cc2cc(NC(=O)c3cc(N4CCC[C@H](O)C4)cc(C(F)(F)F)c3)ccn2)o1.Cc1ccc(C(=O)Cc2cc(N3CCOC3=O)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)o1.Cc1ccc(NC(=O)c2cc(F)cc(N3CCN(C)CC3)c2)cc1C#Cc1cncn1C
• InChI: InChI=1S/C26H25F3N6O4.C25H18F3N3O5.C25H26FN5O/c1-2-38-24(30)34-25-32-14-22(39-25)6-5-18-13-19(7-8-31-18)33-23(37)16-10-17(26(27,28)29)12-20(11-16)35-9-3-4-21(36)15-35;1-14-2-3-17(11-16(14)4-5-20-13-30-23(36-20)22(29)33)21(32)10-15-8-18(25(26,27)28)12-19(9-15)31-6-7-35-24(31)34;1-18-4-6-22(13-19(18)5-7-23-16-27-17-30(23)3)28-25(32)20-12-21(26)15-24(14-20)31-10-8-29(2)9-11-31/h7-8,10-14,21,36H,2-4,9,15H2,1H3,(H2,30,32,34)(H,31,33,37);2-3,8-9,11-13H,6-7,10H2,1H3,(H2,29,33);4,6,12-17H,8-11H2,1-3H3,(H,28,32)/t21-;;/m0../s1
• InChIKey: UQJCTOXGRXZFAF-FGJQBABTSA-N
• XLogP: 10.84
• TPSA: 308.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.46
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide?

The IUPAC name of ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide (CID 161164638) is ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide.

What is the SMILES notation for ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide?

The canonical SMILES for ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide is CCOC(N)=Nc1ncc(C#Cc2cc(NC(=O)c3cc(N4CCC[C@H](O)C4)cc(C(F)(F)F)c3)ccn2)o1.Cc1ccc(C(=O)Cc2cc(N3CCOC3=O)cc(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)o1.Cc1ccc(NC(=O)c2cc(F)cc(N3CCN(C)CC3)c2)cc1C#Cc1cncn1C.

What is the InChIKey of ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide?

The InChIKey is UQJCTOXGRXZFAF-FGJQBABTSA-N. The full InChI is InChI=1S/C26H25F3N6O4.C25H18F3N3O5.C25H26FN5O/c1-2-38-24(30)34-25-32-14-22(39-25)6-5-18-13-19(7-8-31-18)33-23(37)16-10-17(26(27,28)29)12-20(11-16)35-9-3-4-21(36)15-35;1-14-2-3-17(11-16(14)4-5-20-13-30-23(36-20)22(29)33)21(32)10-15-8-18(25(26,27)28)12-19(9-15)31-6-7-35-24(31)34;1-18-4-6-22(13-19(18)5-7-23-16-27-17-30(23)3)28-25(32)20-12-21(26)15-24(14-20)31-10-8-29(2)9-11-31/h7-8,10-14,21,36H,2-4,9,15H2,1H3,(H2,30,32,34)(H,31,33,37);2-3,8-9,11-13H,6-7,10H2,1H3,(H2,29,33);4,6,12-17H,8-11H2,1-3H3,(H,28,32)/t21-;;/m0../s1.

What are the key properties of ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide?

ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide has a molecular weight of 1471.46 g/mol, XLogP of 10.84, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N'-[5-[2-[4-[[3-[(3S)-3-hydroxypiperidin-1-yl]-5-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]ethynyl]-1,3-oxazol-2-yl]carbamimidate;3-fluoro-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(4-methylpiperazin-1-yl)benzamide;5-[2-[2-methyl-5-[2-[3-(2-oxo-1,3-oxazolidin-3-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 161164638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).