3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide

C85H61F5N18O11S — CID 123996710

About 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide

3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide (PubChem CID 123996710) has the molecular formula C85H61F5N18O11S and a molecular weight of 1637.59 g/mol. Its IUPAC name is 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 123996710
• Molecular Formula: C85H61F5N18O11S
• Molecular Weight: 1637.59 g/mol
• Exact Mass: 1636.44
• IUPAC Name: 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide
• SMILES: C#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.COc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)n1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1ccnc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.O=C(Nc1cc(F)cc(Oc2cncnc2)c1)c1nccs1
• InChI: InChI=1S/C19H12FN3O2.C18H14FN3O2.C17H13FN4O3.C17H13FN4O2.C14H9FN4O2S/c1-2-13-4-3-5-14(6-13)19(24)23-16-7-15(20)8-17(9-16)25-18-10-21-12-22-11-18;1-12-3-2-4-13(5-12)18(23)22-15-6-14(19)7-16(8-15)24-17-9-20-11-21-10-17;1-24-16-4-2-3-15(22-16)17(23)21-12-5-11(18)6-13(7-12)25-14-8-19-10-20-9-14;1-11-2-3-21-16(4-11)17(23)22-13-5-12(18)6-14(7-13)24-15-8-19-10-20-9-15;15-9-3-10(19-13(20)14-18-1-2-22-14)5-11(4-9)21-12-6-16-8-17-7-12/h1,3-12H,(H,23,24);2-11H,1H3,(H,22,23);2-10H,1H3,(H,21,23);2-10H,1H3,(H,22,23);1-8H,(H,19,20)
• InChIKey: MCDOHTRSJOQMJR-UHFFFAOYSA-N
• XLogP: 17.15
• TPSA: 368.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.59
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide (CID 123996710) is 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide is C#Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.COc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)n1.Cc1cccc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.Cc1ccnc(C(=O)Nc2cc(F)cc(Oc3cncnc3)c2)c1.O=C(Nc1cc(F)cc(Oc2cncnc2)c1)c1nccs1.

What is the InChIKey of 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide?

The InChIKey is MCDOHTRSJOQMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O2.C18H14FN3O2.C17H13FN4O3.C17H13FN4O2.C14H9FN4O2S/c1-2-13-4-3-5-14(6-13)19(24)23-16-7-15(20)8-17(9-16)25-18-10-21-12-22-11-18;1-12-3-2-4-13(5-12)18(23)22-15-6-14(19)7-16(8-15)24-17-9-20-11-21-10-17;1-24-16-4-2-3-15(22-16)17(23)21-12-5-11(18)6-13(7-12)25-14-8-19-10-20-9-14;1-11-2-3-21-16(4-11)17(23)22-13-5-12(18)6-14(7-13)24-15-8-19-10-20-9-15;15-9-3-10(19-13(20)14-18-1-2-22-14)5-11(4-9)21-12-6-16-8-17-7-12/h1,3-12H,(H,23,24);2-11H,1H3,(H,22,23);2-10H,1H3,(H,21,23);2-10H,1H3,(H,22,23);1-8H,(H,19,20).

What are the key properties of 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide?

3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 1637.59 g/mol, XLogP of 17.15, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-6-methoxypyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-4-methylpyridine-2-carboxamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 123996710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).