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

C21H23F3N4O3S — CID 66582550

IUPAC(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O3S/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)/t17-,20-/m0/s1
InChIKeyFOKWKBQHMYNDFN-PXNSSMCTSA-N
MW468.50 g/mol
LogP2.34
Rot. Bonds4

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

(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582550) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID66582550
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O3S/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)/t17-,20-/m0/s1
InChIKeyFOKWKBQHMYNDFN-PXNSSMCTSA-N
XLogP2.34
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
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'}

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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]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582550) is (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](C)(O)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]-1,1,1-trifluoropropan-2-ol?
The InChIKey is FOKWKBQHMYNDFN-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24/h5-10,13,17,29H,11-12,14H2,1-2H3,(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]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 468.50 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).