N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide

C28H36F2N4O2S — CID 70330163

About N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide

N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide (PubChem CID 70330163) has the molecular formula C28H36F2N4O2S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide
• PubChem CID: 70330163
• Molecular Formula: C28H36F2N4O2S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.25
• IUPAC Name: N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide
• SMILES: CS(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCc2[nH]ncc2C1
• InChI: InChI=1S/C28H36F2N4O2S/c1-27(2,3)20-6-5-7-21(13-20)28(9-8-24-19(15-28)16-32-33-24)31-17-26(35)25(34-37(4)36)12-18-10-22(29)14-23(30)11-18/h5-7,10-11,13-14,16,25-26,31,34-35H,8-9,12,15,17H2,1-4H3,(H,32,33)
• InChIKey: SEIINBGCOVWDLV-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 90.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide?

The IUPAC name of N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide (CID 70330163) is N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide.

What is the SMILES notation for N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide?

The canonical SMILES for N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide is CS(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCc2[nH]ncc2C1.

What is the InChIKey of N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide?

The InChIKey is SEIINBGCOVWDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O2S/c1-27(2,3)20-6-5-7-21(13-20)28(9-8-24-19(15-28)16-32-33-24)31-17-26(35)25(34-37(4)36)12-18-10-22(29)14-23(30)11-18/h5-7,10-11,13-14,16,25-26,31,34-35H,8-9,12,15,17H2,1-4H3,(H,32,33).

What are the key properties of N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide?

N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide has a molecular weight of 530.69 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfinamide is sourced from PubChem (CID 70330163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).