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

C20H22F3N5O3S — CID 73291808

IUPAC2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-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)cn1
InChIInChI=1S/C20H22F3N5O3S/c1-3-4-15-13-27(32(30,31)16-6-7-17(24)25-12-16)9-10-28(15)18-8-5-14(11-26-18)19(2,29)20(21,22)23/h5-8,11-12,15,29H,9-10,13H2,1-2H3,(H2,24,25)/t15-,19?/m0/s1
InChIKeyMOLOPUYCOFPVOR-FUKCDUGKSA-N
MW469.49 g/mol
LogP1.73
Rot. Bonds4

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

2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 73291808) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
PubChem CID73291808
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-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)cn1
InChIInChI=1S/C20H22F3N5O3S/c1-3-4-15-13-27(32(30,31)16-6-7-17(24)25-12-16)9-10-28(15)18-8-5-14(11-26-18)19(2,29)20(21,22)23/h5-8,11-12,15,29H,9-10,13H2,1-2H3,(H2,24,25)/t15-,19?/m0/s1
InChIKeyMOLOPUYCOFPVOR-FUKCDUGKSA-N
XLogP1.73
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol (CID 73291808) is 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-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)cn1.
What is the InChIKey of 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is MOLOPUYCOFPVOR-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c1-3-4-15-13-27(32(30,31)16-6-7-17(24)25-12-16)9-10-28(15)18-8-5-14(11-26-18)19(2,29)20(21,22)23/h5-8,11-12,15,29H,9-10,13H2,1-2H3,(H2,24,25)/t15-,19?/m0/s1.
What are the key properties of 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol?
2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 469.49 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 73291808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).