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

C21H23F3N4O4S — CID 76871909

IUPAC(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-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)cc1
InChIInChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20+/m0/s1
InChIKeyHZYIALCWDCIMRP-FXAWDEMLSA-N
MW484.50 g/mol
LogP1.31
Rot. Bonds5

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

(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 76871909) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID76871909
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC Name(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-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)cc1
InChIInChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20+/m0/s1
InChIKeyHZYIALCWDCIMRP-FXAWDEMLSA-N
XLogP1.31
TPSA119.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol (CID 76871909) is (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-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)cc1.
What is the InChIKey of (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is HZYIALCWDCIMRP-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c1-2-3-17-13-27(33(31,32)18-8-9-19(25)26-12-18)10-11-28(17)16-6-4-15(5-7-16)20(30,14-29)21(22,23)24/h4-9,12,17,29-30H,10-11,13-14H2,1H3,(H2,25,26)/t17-,20+/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol?
(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 484.50 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 76871909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).