2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C23H17F6N3O4S — CID 71715133

IUPAC2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCOCC#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1
InChIInChI=1S/C23H17F6N3O4S/c1-36-10-2-3-15-11-16(21(33,22(24,25)26)23(27,28)29)12-32-20(15)14-4-6-17(7-5-14)37(34,35)18-8-9-19(30)31-13-18/h4-9,11-13,33H,10H2,1H3,(H2,30,31)
InChIKeySZCHUQJVAMEDBM-UHFFFAOYSA-N
MW545.46 g/mol
LogP3.87
Rot. Bonds5

About 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 71715133) has the molecular formula C23H17F6N3O4S and a molecular weight of 545.46 g/mol. Its IUPAC name is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID71715133
Molecular FormulaC23H17F6N3O4S
Molecular Weight545.46 g/mol
Exact Mass545.08
IUPAC Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCOCC#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1
InChIInChI=1S/C23H17F6N3O4S/c1-36-10-2-3-15-11-16(21(33,22(24,25)26)23(27,28)29)12-32-20(15)14-4-6-17(7-5-14)37(34,35)18-8-9-19(30)31-13-18/h4-9,11-13,33H,10H2,1H3,(H2,30,31)
InChIKeySZCHUQJVAMEDBM-UHFFFAOYSA-N
XLogP3.87
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 71715133) is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is COCC#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1.
What is the InChIKey of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is SZCHUQJVAMEDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O4S/c1-36-10-2-3-15-11-16(21(33,22(24,25)26)23(27,28)29)12-32-20(15)14-4-6-17(7-5-14)37(34,35)18-8-9-19(30)31-13-18/h4-9,11-13,33H,10H2,1H3,(H2,30,31).
What are the key properties of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 545.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-methoxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 71715133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).