ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C29H37F4N3O4S — CID 144952331

About ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 144952331) has the molecular formula C29H37F4N3O4S and a molecular weight of 599.69 g/mol. Its IUPAC name is ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

• Compound Name: ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• PubChem CID: 144952331
• Molecular Formula: C29H37F4N3O4S
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.24
• IUPAC Name: ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
• SMILES: CC.CC.Cc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(=O)(=O)C(C)C)ccc2O[C@@H](C)C(F)(F)F)C3)c1F
• InChI: InChI=1S/C25H25F4N3O4S.2C2H6/c1-14(2)37(34,35)18-8-9-22(36-16(4)25(27,28)29)19(10-18)24(33)31-11-17-12-32(30-20(17)13-31)21-7-5-6-15(3)23(21)26;2*1-2/h5-10,12,14,16H,11,13H2,1-4H3;2*1-2H3/t16-;;/m0../s1
• InChIKey: PIPMRLKUVQYHJV-SQKCAUCHSA-N
• XLogP: 7.04
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The IUPAC name of ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 144952331) is ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

What is the SMILES notation for ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The canonical SMILES for ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is CC.CC.Cc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(=O)(=O)C(C)C)ccc2O[C@@H](C)C(F)(F)F)C3)c1F.

What is the InChIKey of ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

The InChIKey is PIPMRLKUVQYHJV-SQKCAUCHSA-N. The full InChI is InChI=1S/C25H25F4N3O4S.2C2H6/c1-14(2)37(34,35)18-8-9-22(36-16(4)25(27,28)29)19(10-18)24(33)31-11-17-12-32(30-20(17)13-31)21-7-5-6-15(3)23(21)26;2*1-2/h5-10,12,14,16H,11,13H2,1-4H3;2*1-2H3/t16-;;/m0../s1.

What are the key properties of ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?

ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 599.69 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-propan-2-ylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 144952331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).