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

C22H22F3N5O3S — CID 73332429

IUPAC3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CC#N)C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N5O3S/c1-2-3-18-15-29(34(32,33)19-8-9-20(27)28-14-19)12-13-30(18)17-6-4-16(5-7-17)21(31,10-11-26)22(23,24)25/h4-9,14,18,31H,10,12-13,15H2,1H3,(H2,27,28)/t18-,21?/m0/s1
InChIKeyMBZDOAMNOCSICC-YMXDCFFPSA-N
MW493.51 g/mol
LogP2.23
Rot. Bonds5

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

3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile (PubChem CID 73332429) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile.

Molecular Properties

Compound Name3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile
PubChem CID73332429
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CC#N)C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N5O3S/c1-2-3-18-15-29(34(32,33)19-8-9-20(27)28-14-19)12-13-30(18)17-6-4-16(5-7-17)21(31,10-11-26)22(23,24)25/h4-9,14,18,31H,10,12-13,15H2,1H3,(H2,27,28)/t18-,21?/m0/s1
InChIKeyMBZDOAMNOCSICC-YMXDCFFPSA-N
XLogP2.23
TPSA123.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
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 3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile?
The IUPAC name of 3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile (CID 73332429) is 3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile.
What is the SMILES notation for 3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile?
The canonical SMILES for 3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CC#N)C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile?
The InChIKey is MBZDOAMNOCSICC-YMXDCFFPSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c1-2-3-18-15-29(34(32,33)19-8-9-20(27)28-14-19)12-13-30(18)17-6-4-16(5-7-17)21(31,10-11-26)22(23,24)25/h4-9,14,18,31H,10,12-13,15H2,1H3,(H2,27,28)/t18-,21?/m0/s1.
What are the key properties of 3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile?
3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile has a molecular weight of 493.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile is sourced from PubChem (CID 73332429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).