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

C22H22F3N5O3S — CID 144584355

IUPAC(3S)-3-[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-RXVVDRJESA-N
MW493.51 g/mol
LogP2.23
Rot. Bonds5

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

(3S)-3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile (PubChem CID 144584355) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is (3S)-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 Name(3S)-3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile
PubChem CID144584355
Molecular FormulaC22H22F3N5O3S
Molecular Weight493.51 g/mol
Exact Mass493.14
IUPAC Name(3S)-3-[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-RXVVDRJESA-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'}

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

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Related Compounds

5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 90065380
(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 71715932
5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 90065387
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
[5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid
CID 90044776
2-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 70659898
tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
CID 123905699
tert-butyl N-[5-[(3S)-4-[4-(3-azido-1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
CID 90065428
2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 88878225
3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne
CID 144584384
2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 56932992
2-[4-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 70659861

Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile (CID 144584355) is (3S)-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 (3S)-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 (3S)-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 (3S)-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-RXVVDRJESA-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 (3S)-3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile?
(3S)-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 (3S)-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 144584355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).