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

C27H13ClF5N5O2 — CID 176619177

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

N-[5-(2-chloro-5-fluorophenyl)-2-(3-cyano-4-pyridinyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619177) has the molecular formula C27H13ClF5N5O2 and a molecular weight of 569.88 g/mol. Its IUPAC name is N-[5-(2-chloro-5-fluorophenyl)-2-(3-cyano-4-pyridinyl)-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-(3-cyano-4-pyridinyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619177
• Molecular Formula: C27H13ClF5N5O2
• Molecular Weight: 569.88 g/mol
• Exact Mass: 569.07
• IUPAC Name: N-[5-(2-chloro-5-fluorophenyl)-2-(3-cyano-4-pyridinyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: N#Cc1cnccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(n1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C27H13ClF5N5O2/c28-19-2-1-15(29)8-18(19)23-22-21(37-25(39)12-5-14(27(31,32)33)7-16(30)6-12)9-20(36-24(22)26(40)38-23)17-3-4-35-11-13(17)10-34/h1-9,11,23H,(H,38,40)(H,36,37,39)
• InChIKey: QOJKKBUETGNZBG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.88
LogP ≤ 5	6.05
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-(3-cyano-4-pyridinyl)-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-(3-cyano-4-pyridinyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619177) is N-[5-(2-chloro-5-fluorophenyl)-2-(3-cyano-4-pyridinyl)-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-(3-cyano-4-pyridinyl)-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-(3-cyano-4-pyridinyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#Cc1cnccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(n1)C(=O)NC2c1cc(F)ccc1Cl.

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

The InChIKey is QOJKKBUETGNZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13ClF5N5O2/c28-19-2-1-15(29)8-18(19)23-22-21(37-25(39)12-5-14(27(31,32)33)7-16(30)6-12)9-20(36-24(22)26(40)38-23)17-3-4-35-11-13(17)10-34/h1-9,11,23H,(H,38,40)(H,36,37,39).

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

N-[5-(2-chloro-5-fluorophenyl)-2-(3-cyano-4-pyridinyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 569.88 g/mol, XLogP of 6.05, 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-(3-cyano-4-pyridinyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).