N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide

C29H38F2N4O3S — CID 58659059

About N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide

N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide (PubChem CID 58659059) has the molecular formula C29H38F2N4O3S and a molecular weight of 560.71 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide
• PubChem CID: 58659059
• Molecular Formula: C29H38F2N4O3S
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.26
• IUPAC Name: N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide
• SMILES: Cn1cc2c(n1)CCC(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NS(C)(=O)=O)(c1cccc(C(C)(C)C)c1)C2
• InChI: InChI=1S/C29H38F2N4O3S/c1-28(2,3)21-7-6-8-22(14-21)29(10-9-25-20(16-29)18-35(4)33-25)32-17-27(36)26(34-39(5,37)38)13-19-11-23(30)15-24(31)12-19/h6-8,11-12,14-15,18,26-27,32,34,36H,9-10,13,16-17H2,1-5H3/t26-,27+,29?/m0/s1
• InChIKey: MWZRCKPFPPYZLK-ZDCXKQOISA-N
• XLogP: 3.49
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide?

The IUPAC name of N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide (CID 58659059) is N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide?

The canonical SMILES for N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide is Cn1cc2c(n1)CCC(NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NS(C)(=O)=O)(c1cccc(C(C)(C)C)c1)C2.

What is the InChIKey of N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide?

The InChIKey is MWZRCKPFPPYZLK-ZDCXKQOISA-N. The full InChI is InChI=1S/C29H38F2N4O3S/c1-28(2,3)21-7-6-8-22(14-21)29(10-9-25-20(16-29)18-35(4)33-25)32-17-27(36)26(34-39(5,37)38)13-19-11-23(30)15-24(31)12-19/h6-8,11-12,14-15,18,26-27,32,34,36H,9-10,13,16-17H2,1-5H3/t26-,27+,29?/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide?

N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide has a molecular weight of 560.71 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide is sourced from PubChem (CID 58659059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).