N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H15ClF5N5O2 — CID 166821970

About N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821970) has the molecular formula C25H15ClF5N5O2 and a molecular weight of 547.87 g/mol. Its IUPAC name is N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821970
• Molecular Formula: C25H15ClF5N5O2
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.08
• IUPAC Name: N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1cc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(n2)C(=O)NC3c2cc(F)ccc2Cl)cn1
• InChI: InChI=1S/C25H15ClF5N5O2/c1-36-10-12(9-32-36)18-8-19(34-23(37)11-4-13(25(29,30)31)6-15(28)5-11)20-21(35-24(38)22(20)33-18)16-7-14(27)2-3-17(16)26/h2-10,21H,1H3,(H,35,38)(H,33,34,37)
• InChIKey: ZUNGFOOYQTYRIX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821970) is N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1cc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(n2)C(=O)NC3c2cc(F)ccc2Cl)cn1.

What is the InChIKey of N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is ZUNGFOOYQTYRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF5N5O2/c1-36-10-12(9-32-36)18-8-19(34-23(37)11-4-13(25(29,30)31)6-15(28)5-11)20-21(35-24(38)22(20)33-18)16-7-14(27)2-3-17(16)26/h2-10,21H,1H3,(H,35,38)(H,33,34,37).

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

N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 547.87 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-chloro-5-fluorophenyl)-2-(1-methylpyrazol-4-yl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).