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]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C29H28F2N8O4S — CID 66691572

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]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(-c3nnc(CN4CCN5CCC[C@H]5C4)o3)c3cn[nH]c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H28F2N8O4S/c1-42-29-25(37-44(40,41)26-5-4-19(30)12-23(26)31)11-18(13-32-29)17-9-21(22-14-33-34-24(22)10-17)28-36-35-27(43-28)16-38-7-8-39-6-2-3-20(39)15-38/h4-5,9-14,20,37H,2-3,6-8,15-16H2,1H3,(H,33,34)/t20-/m0/s1
InChIKeyRGHPWZPXUJJXCI-FQEVSTJZSA-N
MW622.66 g/mol
LogP4.04
Rot. Bonds8

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]-1H-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]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66691572) has the molecular formula C29H28F2N8O4S and a molecular weight of 622.66 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]-1H-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]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID66691572
Molecular FormulaC29H28F2N8O4S
Molecular Weight622.66 g/mol
Exact Mass622.19
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]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(-c3nnc(CN4CCN5CCC[C@H]5C4)o3)c3cn[nH]c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H28F2N8O4S/c1-42-29-25(37-44(40,41)26-5-4-19(30)12-23(26)31)11-18(13-32-29)17-9-21(22-14-33-34-24(22)10-17)28-36-35-27(43-28)16-38-7-8-39-6-2-3-20(39)15-38/h4-5,9-14,20,37H,2-3,6-8,15-16H2,1H3,(H,33,34)/t20-/m0/s1
InChIKeyRGHPWZPXUJJXCI-FQEVSTJZSA-N
XLogP4.04
TPSA142.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.66
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]-1H-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]-1H-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]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66691572) 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]-1H-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]-1H-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]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(-c3nnc(CN4CCN5CCC[C@H]5C4)o3)c3cn[nH]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]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is RGHPWZPXUJJXCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28F2N8O4S/c1-42-29-25(37-44(40,41)26-5-4-19(30)12-23(26)31)11-18(13-32-29)17-9-21(22-14-33-34-24(22)10-17)28-36-35-27(43-28)16-38-7-8-39-6-2-3-20(39)15-38/h4-5,9-14,20,37H,2-3,6-8,15-16H2,1H3,(H,33,34)/t20-/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]-1H-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]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 622.66 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66691572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).