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

C23H23F3N4O3S — CID 73213408

IUPAC2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol
SMILESC#CCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1)C(F)(F)F
InChIInChI=1S/C23H23F3N4O3S/c1-3-5-19-16-29(34(32,33)20-10-11-21(27)28-15-20)13-14-30(19)18-8-6-17(7-9-18)22(31,12-4-2)23(24,25)26/h2,6-11,15,19,31H,12-14,16H2,1H3,(H2,27,28)/t19-,22?/m0/s1
InChIKeyCTEFJOBEPIWUBS-YDNXMHBPSA-N
MW492.52 g/mol
LogP2.34
Rot. Bonds5

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

2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol (PubChem CID 73213408) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol
PubChem CID73213408
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol
SMILESC#CCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1)C(F)(F)F
InChIInChI=1S/C23H23F3N4O3S/c1-3-5-19-16-29(34(32,33)20-10-11-21(27)28-15-20)13-14-30(19)18-8-6-17(7-9-18)22(31,12-4-2)23(24,25)26/h2,6-11,15,19,31H,12-14,16H2,1H3,(H2,27,28)/t19-,22?/m0/s1
InChIKeyCTEFJOBEPIWUBS-YDNXMHBPSA-N
XLogP2.34
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 52.34
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'}

Analyze 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-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-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol?
The IUPAC name of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol (CID 73213408) is 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol.
What is the SMILES notation for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol?
The canonical SMILES for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol is C#CCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol?
The InChIKey is CTEFJOBEPIWUBS-YDNXMHBPSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-3-5-19-16-29(34(32,33)20-10-11-21(27)28-15-20)13-14-30(19)18-8-6-17(7-9-18)22(31,12-4-2)23(24,25)26/h2,6-11,15,19,31H,12-14,16H2,1H3,(H2,27,28)/t19-,22?/m0/s1.
What are the key properties of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol?
2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol has a molecular weight of 492.52 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropent-4-yn-2-ol is sourced from PubChem (CID 73213408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).