(3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide

C28H28F2N6O4S — CID 140656216

About (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide

(3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide (PubChem CID 140656216) has the molecular formula C28H28F2N6O4S and a molecular weight of 582.63 g/mol. Its IUPAC name is (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide
• PubChem CID: 140656216
• Molecular Formula: C28H28F2N6O4S
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.19
• IUPAC Name: (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cnc(C#CC(C)(C)O)nc3[C@H](CC(N)=O)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C28H28F2N6O4S/c1-28(2,38)9-8-24-32-15-22(20-6-5-7-21-26(20)36(3)34-27(21)35-41(4,39)40)25(33-24)17(13-23(31)37)10-16-11-18(29)14-19(30)12-16/h5-7,11-12,14-15,17,38H,10,13H2,1-4H3,(H2,31,37)(H,34,35)/t17-/m0/s1
• InChIKey: AKTQOOWYHUTSEI-KRWDZBQOSA-N
• XLogP: 3.00
• TPSA: 153.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide?

The IUPAC name of (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide (CID 140656216) is (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide.

What is the SMILES notation for (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide?

The canonical SMILES for (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cnc(C#CC(C)(C)O)nc3[C@H](CC(N)=O)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide?

The InChIKey is AKTQOOWYHUTSEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H28F2N6O4S/c1-28(2,38)9-8-24-32-15-22(20-6-5-7-21-26(20)36(3)34-27(21)35-41(4,39)40)25(33-24)17(13-23(31)37)10-16-11-18(29)14-19(30)12-16/h5-7,11-12,14-15,17,38H,10,13H2,1-4H3,(H2,31,37)(H,34,35)/t17-/m0/s1.

What are the key properties of (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide?

(3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide has a molecular weight of 582.63 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(3,5-difluorophenyl)-3-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrimidin-4-yl]butanamide is sourced from PubChem (CID 140656216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).