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

C22H22F6N4O3S — CID 71715871

IUPAC2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H22F6N4O3S/c1-2-3-4-17-14-31(36(34,35)18-9-10-19(29)30-13-18)11-12-32(17)16-7-5-15(6-8-16)20(33,21(23,24)25)22(26,27)28/h5-10,13,17,33H,2,11-12,14H2,1H3,(H2,29,30)
InChIKeyTYNUBFMBHRHVLS-UHFFFAOYSA-N
MW536.50 g/mol
LogP3.27
Rot. Bonds4

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

2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 71715871) has the molecular formula C22H22F6N4O3S and a molecular weight of 536.50 g/mol. Its IUPAC name is 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID71715871
Molecular FormulaC22H22F6N4O3S
Molecular Weight536.50 g/mol
Exact Mass536.13
IUPAC Name2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H22F6N4O3S/c1-2-3-4-17-14-31(36(34,35)18-9-10-19(29)30-13-18)11-12-32(17)16-7-5-15(6-8-16)20(33,21(23,24)25)22(26,27)28/h5-10,13,17,33H,2,11-12,14H2,1H3,(H2,29,30)
InChIKeyTYNUBFMBHRHVLS-UHFFFAOYSA-N
XLogP3.27
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 71715871) is 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is TYNUBFMBHRHVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N4O3S/c1-2-3-4-17-14-31(36(34,35)18-9-10-19(29)30-13-18)11-12-32(17)16-7-5-15(6-8-16)20(33,21(23,24)25)22(26,27)28/h5-10,13,17,33H,2,11-12,14H2,1H3,(H2,29,30).
What are the key properties of 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 536.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-but-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 71715871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).