1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one

C32H28F4N4O4S — CID 164929764

IUPAC1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(S(C)(=O)=O)cc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C32H28F4N4O4S/c1-3-5-29(41)40-15-4-6-23(19-40)44-28-14-10-22(18-37-28)30(21-9-13-27-25(16-21)31(33)39-38-27)26(17-32(34,35)36)20-7-11-24(12-8-20)45(2,42)43/h7-14,16,18,23H,4,6,15,17,19H2,1-2H3,(H,38,39)/b30-26-/t23-/m1/s1
InChIKeyWCLPEKMXYOWYJT-PCKLGSBKSA-N
MW640.66 g/mol
LogP5.81
Rot. Bonds7

About 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one (PubChem CID 164929764) has the molecular formula C32H28F4N4O4S and a molecular weight of 640.66 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one
PubChem CID164929764
Molecular FormulaC32H28F4N4O4S
Molecular Weight640.66 g/mol
Exact Mass640.18
IUPAC Name1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(S(C)(=O)=O)cc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C32H28F4N4O4S/c1-3-5-29(41)40-15-4-6-23(19-40)44-28-14-10-22(18-37-28)30(21-9-13-27-25(16-21)31(33)39-38-27)26(17-32(34,35)36)20-7-11-24(12-8-20)45(2,42)43/h7-14,16,18,23H,4,6,15,17,19H2,1-2H3,(H,38,39)/b30-26-/t23-/m1/s1
InChIKeyWCLPEKMXYOWYJT-PCKLGSBKSA-N
XLogP5.81
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

H3B-6545
CID 124091099
(E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide
CID 124091040
US9718825, Example 622
CID 136213513
US9718825, Example 661
CID 136213552
N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
CID 173660240
(3R)-N,N-dimethyl-3-sulfanyl-4-[2-[[5-[4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbutyl]-2-pyridinyl]oxy]ethylamino]butanamide
CID 138403237
4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
CID 22031048
4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
CID 22031049
4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
CID 22031120
4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
CID 22031121
6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
CID 22031411
6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride
CID 22031547

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one (CID 164929764) is 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccc(S(C)(=O)=O)cc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.
What is the InChIKey of 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is WCLPEKMXYOWYJT-PCKLGSBKSA-N. The full InChI is InChI=1S/C32H28F4N4O4S/c1-3-5-29(41)40-15-4-6-23(19-40)44-28-14-10-22(18-37-28)30(21-9-13-27-25(16-21)31(33)39-38-27)26(17-32(34,35)36)20-7-11-24(12-8-20)45(2,42)43/h7-14,16,18,23H,4,6,15,17,19H2,1-2H3,(H,38,39)/b30-26-/t23-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 640.66 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-(4-methylsulfonylphenyl)but-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 164929764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).