N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C35H32F2N8O6S2 — CID 66691560

IUPACN-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(-c3nnc(CN4CCN5CCC[C@H]5C4)o3)c3cnn(S(=O)(=O)c4ccccc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C35H32F2N8O6S2/c1-50-35-30(42-52(46,47)32-10-9-24(36)17-29(32)37)15-23(18-38-35)22-14-27(28-19-39-45(31(28)16-22)53(48,49)26-7-3-2-4-8-26)34-41-40-33(51-34)21-43-12-13-44-11-5-6-25(44)20-43/h2-4,7-10,14-19,25,42H,5-6,11-13,20-21H2,1H3/t25-/m0/s1
InChIKeyFWRXYHKDYQOJIO-VWLOTQADSA-N
MW762.82 g/mol
LogP4.75
Rot. Bonds10

About N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66691560) has the molecular formula C35H32F2N8O6S2 and a molecular weight of 762.82 g/mol. Its IUPAC name is N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID66691560
Molecular FormulaC35H32F2N8O6S2
Molecular Weight762.82 g/mol
Exact Mass762.19
IUPAC NameN-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(-c3nnc(CN4CCN5CCC[C@H]5C4)o3)c3cnn(S(=O)(=O)c4ccccc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C35H32F2N8O6S2/c1-50-35-30(42-52(46,47)32-10-9-24(36)17-29(32)37)15-23(18-38-35)22-14-27(28-19-39-45(31(28)16-22)53(48,49)26-7-3-2-4-8-26)34-41-40-33(51-34)21-43-12-13-44-11-5-6-25(44)20-43/h2-4,7-10,14-19,25,42H,5-6,11-13,20-21H2,1H3/t25-/m0/s1
InChIKeyFWRXYHKDYQOJIO-VWLOTQADSA-N
XLogP4.75
TPSA165.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.82
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66691560) is N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(-c3nnc(CN4CCN5CCC[C@H]5C4)o3)c3cnn(S(=O)(=O)c4ccccc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is FWRXYHKDYQOJIO-VWLOTQADSA-N. The full InChI is InChI=1S/C35H32F2N8O6S2/c1-50-35-30(42-52(46,47)32-10-9-24(36)17-29(32)37)15-23(18-38-35)22-14-27(28-19-39-45(31(28)16-22)53(48,49)26-7-3-2-4-8-26)34-41-40-33(51-34)21-43-12-13-44-11-5-6-25(44)20-43/h2-4,7-10,14-19,25,42H,5-6,11-13,20-21H2,1H3/t25-/m0/s1.
What are the key properties of N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 762.82 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[5-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-1-(benzenesulfonyl)indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66691560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).