2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol

C27H32FN5O4S — CID 171531344

About 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol

2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol (PubChem CID 171531344) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol
• PubChem CID: 171531344
• Molecular Formula: C27H32FN5O4S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol
• SMILES: C=Cc1c2cccc(N[C@@H]3CCN(CCO)C[C@@H]3F)c2nn1C#CCNc1ccc(S(C)(=O)=O)cc1OC
• InChI: InChI=1S/C27H32FN5O4S/c1-4-25-20-7-5-8-24(30-22-11-14-32(15-16-34)18-21(22)28)27(20)31-33(25)13-6-12-29-23-10-9-19(38(3,35)36)17-26(23)37-2/h4-5,7-10,17,21-22,29-30,34H,1,11-12,14-16,18H2,2-3H3/t21-,22+/m0/s1
• InChIKey: NUNNDSAZQWNVKA-FCHUYYIVSA-N
• XLogP: 2.83
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol?

The IUPAC name of 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol (CID 171531344) is 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol.

What is the SMILES notation for 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol?

The canonical SMILES for 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol is C=Cc1c2cccc(N[C@@H]3CCN(CCO)C[C@@H]3F)c2nn1C#CCNc1ccc(S(C)(=O)=O)cc1OC.

What is the InChIKey of 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol?

The InChIKey is NUNNDSAZQWNVKA-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-4-25-20-7-5-8-24(30-22-11-14-32(15-16-34)18-21(22)28)27(20)31-33(25)13-6-12-29-23-10-9-19(38(3,35)36)17-26(23)37-2/h4-5,7-10,17,21-22,29-30,34H,1,11-12,14-16,18H2,2-3H3/t21-,22+/m0/s1.

What are the key properties of 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol?

2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol has a molecular weight of 541.65 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indazol-7-yl]amino]-3-fluoropiperidin-1-yl]ethanol is sourced from PubChem (CID 171531344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).