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

C22H15F6N3O4S — CID 71715135

IUPAC2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(S(=O)(=O)c2ccc(-c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCO)cc2)cn1
InChIInChI=1S/C22H15F6N3O4S/c23-21(24,25)20(33,22(26,27)28)15-10-14(2-1-9-32)19(31-11-15)13-3-5-16(6-4-13)36(34,35)17-7-8-18(29)30-12-17/h3-8,10-12,32-33H,9H2,(H2,29,30)
InChIKeyQDURMADQEYTVDK-UHFFFAOYSA-N
MW531.43 g/mol
LogP3.21
Rot. Bonds4

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

2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 71715135) has the molecular formula C22H15F6N3O4S and a molecular weight of 531.43 g/mol. Its IUPAC name is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-hydroxyprop-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-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID71715135
Molecular FormulaC22H15F6N3O4S
Molecular Weight531.43 g/mol
Exact Mass531.07
IUPAC Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(S(=O)(=O)c2ccc(-c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCO)cc2)cn1
InChIInChI=1S/C22H15F6N3O4S/c23-21(24,25)20(33,22(26,27)28)15-10-14(2-1-9-32)19(31-11-15)13-3-5-16(6-4-13)36(34,35)17-7-8-18(29)30-12-17/h3-8,10-12,32-33H,9H2,(H2,29,30)
InChIKeyQDURMADQEYTVDK-UHFFFAOYSA-N
XLogP3.21
TPSA126.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 53.21
H-Bond Donors ≤ 53
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-hydroxyprop-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-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 71715135) is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-hydroxyprop-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-hydroxyprop-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-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1ccc(S(=O)(=O)c2ccc(-c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCO)cc2)cn1.
What is the InChIKey of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is QDURMADQEYTVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O4S/c23-21(24,25)20(33,22(26,27)28)15-10-14(2-1-9-32)19(31-11-15)13-3-5-16(6-4-13)36(34,35)17-7-8-18(29)30-12-17/h3-8,10-12,32-33H,9H2,(H2,29,30).
What are the key properties of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 531.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 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-hydroxyprop-1-ynyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 71715135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).