[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone

C38H32F12N4O8S2 — CID 126568012

About [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone (PubChem CID 126568012) has the molecular formula C38H32F12N4O8S2 and a molecular weight of 964.80 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
• PubChem CID: 126568012
• Molecular Formula: C38H32F12N4O8S2
• Molecular Weight: 964.80 g/mol
• Exact Mass: 964.15
• IUPAC Name: [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
• SMILES: C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1)C(F)(F)F.C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cnc(C(F)(F)F)cc2C1)C(F)(F)F
• InChI: InChI=1S/2C19H16F6N2O4S/c1-10(18(20,21)22)31-15-4-3-13(32(2,29)30)6-14(15)17(28)27-8-11-5-16(19(23,24)25)26-7-12(11)9-27;1-10(18(20,21)22)31-16-4-3-13(32(2,29)30)6-14(16)17(28)27-8-11-5-12(19(23,24)25)7-26-15(11)9-27/h2*3-7,10H,8-9H2,1-2H3/t2*10-/m00/s1
• InChIKey: FOROYSMBZJBDBE-LARVRRBISA-N
• XLogP: 7.98
• TPSA: 153.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.80
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone?

The IUPAC name of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone (CID 126568012) is [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone.

What is the SMILES notation for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone?

The canonical SMILES for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1)C(F)(F)F.C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cnc(C(F)(F)F)cc2C1)C(F)(F)F.

What is the InChIKey of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone?

The InChIKey is FOROYSMBZJBDBE-LARVRRBISA-N. The full InChI is InChI=1S/2C19H16F6N2O4S/c1-10(18(20,21)22)31-15-4-3-13(32(2,29)30)6-14(15)17(28)27-8-11-5-16(19(23,24)25)26-7-12(11)9-27;1-10(18(20,21)22)31-16-4-3-13(32(2,29)30)6-14(16)17(28)27-8-11-5-12(19(23,24)25)7-26-15(11)9-27/h2*3-7,10H,8-9H2,1-2H3/t2*10-/m00/s1.

What are the key properties of [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone?

[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone has a molecular weight of 964.80 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone;[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone is sourced from PubChem (CID 126568012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).