3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide

C26H19F4N5O2 — CID 176620245

About 3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide

3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide (PubChem CID 176620245) has the molecular formula C26H19F4N5O2 and a molecular weight of 509.46 g/mol. Its IUPAC name is 3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 176620245
• Molecular Formula: C26H19F4N5O2
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.15
• IUPAC Name: 3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccccc1C1NC(=O)c2c(-c3cnn(C)c3)ncc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
• InChI: InChI=1S/C26H19F4N5O2/c1-13-5-3-4-6-18(13)23-20-19(33-24(36)14-7-16(26(28,29)30)9-17(27)8-14)11-31-22(21(20)25(37)34-23)15-10-32-35(2)12-15/h3-12,23H,1-2H3,(H,33,36)(H,34,37)
• InChIKey: DAWFDXAOIOXKLD-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide (CID 176620245) is 3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide is Cc1ccccc1C1NC(=O)c2c(-c3cnn(C)c3)ncc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21.

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

The InChIKey is DAWFDXAOIOXKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O2/c1-13-5-3-4-6-18(13)23-20-19(33-24(36)14-7-16(26(28,29)30)9-17(27)8-14)11-31-22(21(20)25(37)34-23)15-10-32-35(2)12-15/h3-12,23H,1-2H3,(H,33,36)(H,34,37).

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

3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 509.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[1-(2-methylphenyl)-4-(1-methylpyrazol-4-yl)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-7-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176620245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).