N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C36H35F2N7O6S2 — CID 59564709

About N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 59564709) has the molecular formula C36H35F2N7O6S2 and a molecular weight of 763.85 g/mol. Its IUPAC name is N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 59564709
• Molecular Formula: C36H35F2N7O6S2
• Molecular Weight: 763.85 g/mol
• Exact Mass: 763.21
• IUPAC Name: N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cnn(S(=O)(=O)c4ccccc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C36H35F2N7O6S2/c1-23(2)44-13-11-43(12-14-44)22-27-20-40-35(51-27)29-15-24(17-33-30(29)21-41-45(33)53(48,49)28-7-5-4-6-8-28)25-16-32(36(50-3)39-19-25)42-52(46,47)34-10-9-26(37)18-31(34)38/h4-10,15-21,23,42H,11-14,22H2,1-3H3
• InChIKey: ZQEXETFNMPJPJB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.85
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 59564709) is N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cnn(S(=O)(=O)c4ccccc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is ZQEXETFNMPJPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N7O6S2/c1-23(2)44-13-11-43(12-14-44)22-27-20-40-35(51-27)29-15-24(17-33-30(29)21-41-45(33)53(48,49)28-7-5-4-6-8-28)25-16-32(36(50-3)39-19-25)42-52(46,47)34-10-9-26(37)18-31(34)38/h4-10,15-21,23,42H,11-14,22H2,1-3H3.

What are the key properties of N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 763.85 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(benzenesulfonyl)-4-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]indazol-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 59564709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).