5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C29H24F6N6O2 — CID 90150056

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 90150056) has the molecular formula C29H24F6N6O2 and a molecular weight of 602.54 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 90150056
• Molecular Formula: C29H24F6N6O2
• Molecular Weight: 602.54 g/mol
• Exact Mass: 602.19
• IUPAC Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CN1Cc2c(C(F)(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2C1
• InChI: InChI=1S/C29H24F6N6O2/c1-40-12-21-24(13-40)41(39-27(21)29(33,34)35)14-25(42)38-23(9-15-7-17(30)11-18(31)8-15)26-19(3-2-6-37-26)16-4-5-22(32)20(10-16)28(36)43/h2-8,10-11,23H,9,12-14H2,1H3,(H2,36,43)(H,38,42)
• InChIKey: PODRZHLDLODJEN-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 90150056) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CN1Cc2c(C(F)(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)=O)c3)c2C1.

What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is PODRZHLDLODJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N6O2/c1-40-12-21-24(13-40)41(39-27(21)29(33,34)35)14-25(42)38-23(9-15-7-17(30)11-18(31)8-15)26-19(3-2-6-37-26)16-4-5-22(32)20(10-16)28(36)43/h2-8,10-11,23H,9,12-14H2,1H3,(H2,36,43)(H,38,42).

What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 602.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[5-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 90150056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).