3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide

C25H16Cl2F2N4O2S — CID 166822464

About 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide

3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide (PubChem CID 166822464) has the molecular formula C25H16Cl2F2N4O2S and a molecular weight of 545.40 g/mol. Its IUPAC name is 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide
• PubChem CID: 166822464
• Molecular Formula: C25H16Cl2F2N4O2S
• Molecular Weight: 545.40 g/mol
• Exact Mass: 544.03
• IUPAC Name: 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide
• SMILES: Cc1nc(C)c(-c2cc(NC(=O)c3cc(F)cc(Cl)c3)c3c(n2)C(=O)NC3c2cc(F)ccc2Cl)s1
• InChI: InChI=1S/C25H16Cl2F2N4O2S/c1-10-23(36-11(2)30-10)19-9-18(32-24(34)12-5-13(26)7-15(29)6-12)20-21(33-25(35)22(20)31-19)16-8-14(28)3-4-17(16)27/h3-9,21H,1-2H3,(H,33,35)(H,31,32,34)
• InChIKey: JFAGSDLSZAJSTD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.40
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide?

The IUPAC name of 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide (CID 166822464) is 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide.

What is the SMILES notation for 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide?

The canonical SMILES for 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide is Cc1nc(C)c(-c2cc(NC(=O)c3cc(F)cc(Cl)c3)c3c(n2)C(=O)NC3c2cc(F)ccc2Cl)s1.

What is the InChIKey of 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide?

The InChIKey is JFAGSDLSZAJSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F2N4O2S/c1-10-23(36-11(2)30-10)19-9-18(32-24(34)12-5-13(26)7-15(29)6-12)20-21(33-25(35)22(20)31-19)16-8-14(28)3-4-17(16)27/h3-9,21H,1-2H3,(H,33,35)(H,31,32,34).

What are the key properties of 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide?

3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide has a molecular weight of 545.40 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-(2-chloro-5-fluorophenyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-5-fluorobenzamide is sourced from PubChem (CID 166822464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).