2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone

C54H42BrF4N9O5S — CID 123280801

About 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone

2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone (PubChem CID 123280801) has the molecular formula C54H42BrF4N9O5S and a molecular weight of 1084.95 g/mol. Its IUPAC name is 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone
• PubChem CID: 123280801
• Molecular Formula: C54H42BrF4N9O5S
• Molecular Weight: 1084.95 g/mol
• Exact Mass: 1083.21
• IUPAC Name: 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone
• SMILES: CC(F)(F)c1csc(CC(=O)c2cccc(Oc3cccnc3)c2)n1.Cc1ccnc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.O=C(Cc1cc(Br)ccn1)c1cc(F)cc(Oc2cncnc2)c1
• InChI: InChI=1S/C19H17FN4O.C18H14F2N2O2S.C17H11BrFN3O2/c1-13-3-4-23-16(5-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18;1-18(19,20)16-11-25-17(22-16)9-15(23)12-4-2-5-13(8-12)24-14-6-3-7-21-10-14;18-12-1-2-22-14(5-12)7-17(23)11-3-13(19)6-15(4-11)24-16-8-20-10-21-9-16/h3-8,10-12H,9H2,1-2H3;2-8,10-11H,9H2,1H3;1-6,8-10H,7H2
• InChIKey: MMEUGXQIOMYOPC-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 176.03 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.95
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone?

The IUPAC name of 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone (CID 123280801) is 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone.

What is the SMILES notation for 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone?

The canonical SMILES for 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone is CC(F)(F)c1csc(CC(=O)c2cccc(Oc3cccnc3)c2)n1.Cc1ccnc(CC(=O)c2cc(F)cc(N(C)c3cncnc3)c2)c1.O=C(Cc1cc(Br)ccn1)c1cc(F)cc(Oc2cncnc2)c1.

What is the InChIKey of 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone?

The InChIKey is MMEUGXQIOMYOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O.C18H14F2N2O2S.C17H11BrFN3O2/c1-13-3-4-23-16(5-13)9-19(25)14-6-15(20)8-17(7-14)24(2)18-10-21-12-22-11-18;1-18(19,20)16-11-25-17(22-16)9-15(23)12-4-2-5-13(8-12)24-14-6-3-7-21-10-14;18-12-1-2-22-14(5-12)7-17(23)11-3-13(19)6-15(4-11)24-16-8-20-10-21-9-16/h3-8,10-12H,9H2,1-2H3;2-8,10-11H,9H2,1H3;1-6,8-10H,7H2.

What are the key properties of 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone?

2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone has a molecular weight of 1084.95 g/mol, XLogP of 12.37, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;2-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(3-pyridin-3-yloxyphenyl)ethanone;1-[3-fluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(4-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 123280801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).