1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone

C34H24ClF3N6O4S — CID 123172366

About 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone

1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 123172366) has the molecular formula C34H24ClF3N6O4S and a molecular weight of 705.12 g/mol. Its IUPAC name is 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone
• PubChem CID: 123172366
• Molecular Formula: C34H24ClF3N6O4S
• Molecular Weight: 705.12 g/mol
• Exact Mass: 704.12
• IUPAC Name: 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone
• SMILES: CC(F)(F)c1ccnc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)c1.O=C(Cc1nccs1)c1cc(F)cc(Oc2cncnc2)c1
• InChI: InChI=1S/C19H14ClF2N3O2.C15H10FN3O2S/c1-19(21,22)13-2-3-25-15(6-13)8-18(26)12-4-14(20)7-16(5-12)27-17-9-23-11-24-10-17;16-11-3-10(14(20)6-15-19-1-2-22-15)4-12(5-11)21-13-7-17-9-18-8-13/h2-7,9-11H,8H2,1H3;1-5,7-9H,6H2
• InChIKey: DXLBWMGBAKOAFD-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 129.94 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.12
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone (CID 123172366) is 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone.

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

The canonical SMILES for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone is CC(F)(F)c1ccnc(CC(=O)c2cc(Cl)cc(Oc3cncnc3)c2)c1.O=C(Cc1nccs1)c1cc(F)cc(Oc2cncnc2)c1.

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

The InChIKey is DXLBWMGBAKOAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O2.C15H10FN3O2S/c1-19(21,22)13-2-3-25-15(6-13)8-18(26)12-4-14(20)7-16(5-12)27-17-9-23-11-24-10-17;16-11-3-10(14(20)6-15-19-1-2-22-15)4-12(5-11)21-13-7-17-9-18-8-13/h2-7,9-11H,8H2,1H3;1-5,7-9H,6H2.

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

1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 705.12 g/mol, XLogP of 8.14, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-pyrimidin-5-yloxyphenyl)-2-[4-(1,1-difluoroethyl)-2-pyridinyl]ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 123172366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).