2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C35H37F3N8OS — CID 174168445

About 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 174168445) has the molecular formula C35H37F3N8OS and a molecular weight of 674.80 g/mol. Its IUPAC name is 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 174168445
• Molecular Formula: C35H37F3N8OS
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.28
• IUPAC Name: 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cc1c(-c2ccc(N3C[C@H]4CN(CC(C)F)C[C@H]4C3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC4)nc12
• InChI: InChI=1S/C35H37F3N8OS/c1-20(36)13-43-14-23-16-45(17-24(23)15-43)25-7-5-22(6-8-25)26-12-27(33(37)38)28-18-46(42-30(28)21(26)2)32(34(47)41-35-39-9-11-48-35)31-29-4-3-10-44(29)19-40-31/h5-9,11-12,18-20,23-24,32-33H,3-4,10,13-17H2,1-2H3,(H,39,41,47)/t20?,23-,24+,32?
• InChIKey: QAOUXTLHOCNZGO-NZZNLZTISA-N
• XLogP: 6.50
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 174168445) is 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is Cc1c(-c2ccc(N3C[C@H]4CN(CC(C)F)C[C@H]4C3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC4)nc12.

What is the InChIKey of 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is QAOUXTLHOCNZGO-NZZNLZTISA-N. The full InChI is InChI=1S/C35H37F3N8OS/c1-20(36)13-43-14-23-16-45(17-24(23)15-43)25-7-5-22(6-8-25)26-12-27(33(37)38)28-18-46(42-30(28)21(26)2)32(34(47)41-35-39-9-11-48-35)31-29-4-3-10-44(29)19-40-31/h5-9,11-12,18-20,23-24,32-33H,3-4,10,13-17H2,1-2H3,(H,39,41,47)/t20?,23-,24+,32?.

What are the key properties of 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 674.80 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[(3aR,6aS)-2-(2-fluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-4-(difluoromethyl)-7-methylindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 174168445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).