3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone

C106H106F15N25O5 — CID 158971110

About 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone

3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone (PubChem CID 158971110) has the molecular formula C106H106F15N25O5 and a molecular weight of 2095.15 g/mol. Its IUPAC name is 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
• PubChem CID: 158971110
• Molecular Formula: C106H106F15N25O5
• Molecular Weight: 2095.15 g/mol
• Exact Mass: 2093.86
• IUPAC Name: 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
• SMILES: C=C(C)N1CCc2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n[nH]c2C1.Cc1ccc2ncc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2n1.Cc1ccn2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nnc2c1.Cc1ccn2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nnc2c1.O=C(C1=NNC2N=CC=CC12)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
• InChI: InChI=1S/C23H26F3N5O.3C21H20F3N5O.C20H20F3N5O/c1-14(2)29-8-7-17-19(13-29)27-28-21(17)22(32)31-11-15-9-30(10-16(15)12-31)20-6-4-3-5-18(20)23(24,25)26;1-13-6-7-19-25-8-18(29(19)26-13)20(30)28-11-14-9-27(10-15(14)12-28)17-5-3-2-4-16(17)21(22,23)24;2*1-13-6-7-29-18(8-13)25-26-19(29)20(30)28-11-14-9-27(10-15(14)12-28)17-5-3-2-4-16(17)21(22,23)24;21-20(22,23)15-5-1-2-6-16(15)27-8-12-10-28(11-13(12)9-27)19(29)17-14-4-3-7-24-18(14)26-25-17/h3-6,15-16H,1,7-13H2,2H3,(H,27,28);3*2-8,14-15H,9-12H2,1H3;1-7,12-14,18,26H,8-11H2/t15-,16+;3*14-,15+;12-,13+,14?,18?
• InChIKey: JNVFZMVQEFIRAR-JLWQACJBSA-N
• XLogP: 15.47
• TPSA: 276.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.15
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?

The IUPAC name of 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone (CID 158971110) is 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone.

What is the SMILES notation for 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?

The canonical SMILES for 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone is C=C(C)N1CCc2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n[nH]c2C1.Cc1ccc2ncc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2n1.Cc1ccn2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nnc2c1.Cc1ccn2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nnc2c1.O=C(C1=NNC2N=CC=CC12)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.

What is the InChIKey of 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?

The InChIKey is JNVFZMVQEFIRAR-JLWQACJBSA-N. The full InChI is InChI=1S/C23H26F3N5O.3C21H20F3N5O.C20H20F3N5O/c1-14(2)29-8-7-17-19(13-29)27-28-21(17)22(32)31-11-15-9-30(10-16(15)12-31)20-6-4-3-5-18(20)23(24,25)26;1-13-6-7-19-25-8-18(29(19)26-13)20(30)28-11-14-9-27(10-15(14)12-28)17-5-3-2-4-16(17)21(22,23)24;2*1-13-6-7-29-18(8-13)25-26-19(29)20(30)28-11-14-9-27(10-15(14)12-28)17-5-3-2-4-16(17)21(22,23)24;21-20(22,23)15-5-1-2-6-16(15)27-8-12-10-28(11-13(12)9-27)19(29)17-14-4-3-7-24-18(14)26-25-17/h3-6,15-16H,1,7-13H2,2H3,(H,27,28);3*2-8,14-15H,9-12H2,1H3;1-7,12-14,18,26H,8-11H2/t15-,16+;3*14-,15+;12-,13+,14?,18?.

What are the key properties of 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone?

3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone has a molecular weight of 2095.15 g/mol, XLogP of 15.47, 11 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methylimidazo[1,2-b]pyridazin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone);[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone is sourced from PubChem (CID 158971110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).