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

C23H21F6N5O3S — CID 118709631

IUPAC2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3)CC2)cn1
InChIInChI=1S/C23H21F6N5O3S/c24-22(25,26)21(35,23(27,28)29)16-12-18(15-4-2-1-3-5-15)20(32-13-16)33-8-10-34(11-9-33)38(36,37)17-6-7-19(30)31-14-17/h1-7,12-14,35H,8-11H2,(H2,30,31)
InChIKeyURQVTYSNQGHKQX-UHFFFAOYSA-N
MW561.51 g/mol
LogP3.55
Rot. Bonds5

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

2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118709631) has the molecular formula C23H21F6N5O3S and a molecular weight of 561.51 g/mol. Its IUPAC name is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118709631
Molecular FormulaC23H21F6N5O3S
Molecular Weight561.51 g/mol
Exact Mass561.13
IUPAC Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3)CC2)cn1
InChIInChI=1S/C23H21F6N5O3S/c24-22(25,26)21(35,23(27,28)29)16-12-18(15-4-2-1-3-5-15)20(32-13-16)33-8-10-34(11-9-33)38(36,37)17-6-7-19(30)31-14-17/h1-7,12-14,35H,8-11H2,(H2,30,31)
InChIKeyURQVTYSNQGHKQX-UHFFFAOYSA-N
XLogP3.55
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118709631) is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-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]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3)CC2)cn1.
What is the InChIKey of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is URQVTYSNQGHKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O3S/c24-22(25,26)21(35,23(27,28)29)16-12-18(15-4-2-1-3-5-15)20(32-13-16)33-8-10-34(11-9-33)38(36,37)17-6-7-19(30)31-14-17/h1-7,12-14,35H,8-11H2,(H2,30,31).
What are the key properties of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 561.51 g/mol, XLogP of 3.55, 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]piperazin-1-yl]-5-phenyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118709631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).