2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol

C20H22F3N5O4S — CID 71715700

IUPAC2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CO)C(F)(F)F)cn1
InChIInChI=1S/C20H22F3N5O4S/c1-2-3-15-12-27(33(31,32)16-5-6-17(24)25-11-16)8-9-28(15)18-7-4-14(10-26-18)19(30,13-29)20(21,22)23/h4-7,10-11,15,29-30H,8-9,12-13H2,1H3,(H2,24,25)/t15-,19?/m0/s1
InChIKeyXZAJRLOTZNWGPU-FUKCDUGKSA-N
MW485.49 g/mol
LogP0.70
Rot. Bonds5

About 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol

2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 71715700) has the molecular formula C20H22F3N5O4S and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID71715700
Molecular FormulaC20H22F3N5O4S
Molecular Weight485.49 g/mol
Exact Mass485.13
IUPAC Name2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CO)C(F)(F)F)cn1
InChIInChI=1S/C20H22F3N5O4S/c1-2-3-15-12-27(33(31,32)16-5-6-17(24)25-11-16)8-9-28(15)18-7-4-14(10-26-18)19(30,13-29)20(21,22)23/h4-7,10-11,15,29-30H,8-9,12-13H2,1H3,(H2,24,25)/t15-,19?/m0/s1
InChIKeyXZAJRLOTZNWGPU-FUKCDUGKSA-N
XLogP0.70
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol (CID 71715700) is 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CO)C(F)(F)F)cn1.
What is the InChIKey of 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is XZAJRLOTZNWGPU-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H22F3N5O4S/c1-2-3-15-12-27(33(31,32)16-5-6-17(24)25-11-16)8-9-28(15)18-7-4-14(10-26-18)19(30,13-29)20(21,22)23/h4-7,10-11,15,29-30H,8-9,12-13H2,1H3,(H2,24,25)/t15-,19?/m0/s1.
What are the key properties of 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol?
2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 485.49 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 71715700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).