N-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C31H34F2N8O4S — CID 66691601

IUPACN-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(-c3nnc(CN4C[C@@H](C)N(C(C)C)[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C31H34F2N8O4S/c1-17(2)41-18(3)14-40(15-19(41)4)16-29-37-38-30(45-29)23-8-20(9-26-24(23)13-35-36-26)21-10-27(31(44-5)34-12-21)39-46(42,43)28-7-6-22(32)11-25(28)33/h6-13,17-19,39H,14-16H2,1-5H3,(H,35,36)/t18-,19+
InChIKeyBQHJTCOACIWZAU-KDURUIRLSA-N
MW652.73 g/mol
LogP5.07
Rot. Bonds9

About N-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66691601) has the molecular formula C31H34F2N8O4S and a molecular weight of 652.73 g/mol. Its IUPAC name is N-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-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-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID66691601
Molecular FormulaC31H34F2N8O4S
Molecular Weight652.73 g/mol
Exact Mass652.24
IUPAC NameN-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(-c3nnc(CN4C[C@@H](C)N(C(C)C)[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C31H34F2N8O4S/c1-17(2)41-18(3)14-40(15-19(41)4)16-29-37-38-30(45-29)23-8-20(9-26-24(23)13-35-36-26)21-10-27(31(44-5)34-12-21)39-46(42,43)28-7-6-22(32)11-25(28)33/h6-13,17-19,39H,14-16H2,1-5H3,(H,35,36)/t18-,19+
InChIKeyBQHJTCOACIWZAU-KDURUIRLSA-N
XLogP5.07
TPSA142.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.73
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-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-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-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-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66691601) is N-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-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-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-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-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(-c3nnc(CN4C[C@@H](C)N(C(C)C)[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is BQHJTCOACIWZAU-KDURUIRLSA-N. The full InChI is InChI=1S/C31H34F2N8O4S/c1-17(2)41-18(3)14-40(15-19(41)4)16-29-37-38-30(45-29)23-8-20(9-26-24(23)13-35-36-26)21-10-27(31(44-5)34-12-21)39-46(42,43)28-7-6-22(32)11-25(28)33/h6-13,17-19,39H,14-16H2,1-5H3,(H,35,36)/t18-,19+.
What are the key properties of N-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 652.73 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[5-[[(3R,5S)-3,5-dimethyl-4-propan-2-ylpiperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66691601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).