2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid

C29H28F3N5O7S — CID 168946510

About 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid

2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid (PubChem CID 168946510) has the molecular formula C29H28F3N5O7S and a molecular weight of 647.63 g/mol. Its IUPAC name is 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid
• PubChem CID: 168946510
• Molecular Formula: C29H28F3N5O7S
• Molecular Weight: 647.63 g/mol
• Exact Mass: 647.17
• IUPAC Name: 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid
• SMILES: C[C@H](Oc1cc(-c2nn(C)c3c(C#CCOCCOCC(=O)O)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C29H28F3N5O7S/c1-17(18-5-8-21(30)9-6-18)44-23-14-19(7-10-22(23)36-45(40,41)29(31)32)26-25-27(37(2)35-26)20(15-34-28(25)33)4-3-11-42-12-13-43-16-24(38)39/h5-10,14-15,17,29,36H,11-13,16H2,1-2H3,(H2,33,34)(H,38,39)/t17-/m0/s1
• InChIKey: GZPYPCKKEBBBOV-KRWDZBQOSA-N
• XLogP: 3.93
• TPSA: 167.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.63
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid (CID 168946510) is 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid is C[C@H](Oc1cc(-c2nn(C)c3c(C#CCOCCOCC(=O)O)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.

What is the InChIKey of 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid?

The InChIKey is GZPYPCKKEBBBOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H28F3N5O7S/c1-17(18-5-8-21(30)9-6-18)44-23-14-19(7-10-22(23)36-45(40,41)29(31)32)26-25-27(37(2)35-26)20(15-34-28(25)33)4-3-11-42-12-13-43-16-24(38)39/h5-10,14-15,17,29,36H,11-13,16H2,1-2H3,(H2,33,34)(H,38,39)/t17-/m0/s1.

What are the key properties of 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid?

2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid has a molecular weight of 647.63 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid is sourced from PubChem (CID 168946510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).