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

C22H25F3N4O4S — CID 73332428

IUPAC2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(COC)C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O4S/c1-3-4-18-14-28(34(31,32)19-9-10-20(26)27-13-19)11-12-29(18)17-7-5-16(6-8-17)21(30,15-33-2)22(23,24)25/h5-10,13,18,30H,11-12,14-15H2,1-2H3,(H2,26,27)/t18-,21?/m0/s1
InChIKeyRBWKHVAPOZITFK-YMXDCFFPSA-N
MW498.53 g/mol
LogP1.96
Rot. Bonds6

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

2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol (PubChem CID 73332428) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol
PubChem CID73332428
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(COC)C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O4S/c1-3-4-18-14-28(34(31,32)19-9-10-20(26)27-13-19)11-12-29(18)17-7-5-16(6-8-17)21(30,15-33-2)22(23,24)25/h5-10,13,18,30H,11-12,14-15H2,1-2H3,(H2,26,27)/t18-,21?/m0/s1
InChIKeyRBWKHVAPOZITFK-YMXDCFFPSA-N
XLogP1.96
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 51.96
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 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol?
The IUPAC name of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol (CID 73332428) is 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol is CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(COC)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol?
The InChIKey is RBWKHVAPOZITFK-YMXDCFFPSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c1-3-4-18-14-28(34(31,32)19-9-10-20(26)27-13-19)11-12-29(18)17-7-5-16(6-8-17)21(30,15-33-2)22(23,24)25/h5-10,13,18,30H,11-12,14-15H2,1-2H3,(H2,26,27)/t18-,21?/m0/s1.
What are the key properties of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol?
2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol has a molecular weight of 498.53 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoro-3-methoxypropan-2-ol is sourced from PubChem (CID 73332428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).