2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol

C22H22F3N5O3S — CID 123611809

IUPAC2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol
SMILESCC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C#CC)C(F)(F)F)cn1
InChIInChI=1S/C22H22F3N5O3S/c1-3-5-17-15-29(34(32,33)18-7-8-19(26)27-14-18)11-12-30(17)20-9-6-16(13-28-20)21(31,10-4-2)22(23,24)25/h6-9,13-14,17,31H,11-12,15H2,1-2H3,(H2,26,27)
InChIKeyQRHZVSQLAFKWFE-UHFFFAOYSA-N
MW493.51 g/mol
LogP1.73
Rot. Bonds4

About 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol

2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol (PubChem CID 123611809) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol.

Molecular Properties

Compound Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol
PubChem CID123611809
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol
SMILESCC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C#CC)C(F)(F)F)cn1
InChIInChI=1S/C22H22F3N5O3S/c1-3-5-17-15-29(34(32,33)18-7-8-19(26)27-14-18)11-12-30(17)20-9-6-16(13-28-20)21(31,10-4-2)22(23,24)25/h6-9,13-14,17,31H,11-12,15H2,1-2H3,(H2,26,27)
InChIKeyQRHZVSQLAFKWFE-UHFFFAOYSA-N
XLogP1.73
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol?
The IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol (CID 123611809) is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol.
What is the SMILES notation for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol?
The canonical SMILES for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol is CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C#CC)C(F)(F)F)cn1.
What is the InChIKey of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol?
The InChIKey is QRHZVSQLAFKWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-3-5-17-15-29(34(32,33)18-7-8-19(26)27-14-18)11-12-30(17)20-9-6-16(13-28-20)21(31,10-4-2)22(23,24)25/h6-9,13-14,17,31H,11-12,15H2,1-2H3,(H2,26,27).
What are the key properties of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol?
2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol has a molecular weight of 493.51 g/mol, XLogP of 1.73, 4 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]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol is sourced from PubChem (CID 123611809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).