N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide

C28H29F2N5O4S — CID 90376043

About N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide

N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 90376043) has the molecular formula C28H29F2N5O4S and a molecular weight of 569.63 g/mol. Its IUPAC name is N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide
• PubChem CID: 90376043
• Molecular Formula: C28H29F2N5O4S
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.19
• IUPAC Name: N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide
• SMILES: COc1ccc(-c2ccc(C#CC(C)(C)O)nc2C(N)Cc2cc(F)cc(F)c2)c2c1c(NS(C)(=O)=O)nn2C
• InChI: InChI=1S/C28H29F2N5O4S/c1-28(2,36)11-10-19-6-7-20(25(32-19)22(31)14-16-12-17(29)15-18(30)13-16)21-8-9-23(39-4)24-26(21)35(3)33-27(24)34-40(5,37)38/h6-9,12-13,15,22,36H,14,31H2,1-5H3,(H,33,34)
• InChIKey: QYNIDKQZZJSAKN-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 132.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	3.66
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 N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide?

The IUPAC name of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide (CID 90376043) is N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide is COc1ccc(-c2ccc(C#CC(C)(C)O)nc2C(N)Cc2cc(F)cc(F)c2)c2c1c(NS(C)(=O)=O)nn2C.

What is the InChIKey of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide?

The InChIKey is QYNIDKQZZJSAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4S/c1-28(2,36)11-10-19-6-7-20(25(32-19)22(31)14-16-12-17(29)15-18(30)13-16)21-8-9-23(39-4)24-26(21)35(3)33-27(24)34-40(5,37)38/h6-9,12-13,15,22,36H,14,31H2,1-5H3,(H,33,34).

What are the key properties of N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide?

N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 569.63 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-4-methoxy-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 90376043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).