4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide

C35H36F4N6O3 — CID 155430138

IUPAC4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C35H36F4N6O3/c1-40-34(47)23-10-8-22(9-11-23)28(19-35(37,38)39)32(24-12-14-29-27(18-24)33(36)43-42-29)25-13-15-30(41-20-25)48-26-6-4-16-45(21-26)17-5-7-31(46)44(2)3/h5,7-15,18,20,26H,4,6,16-17,19,21H2,1-3H3,(H,40,47)(H,42,43)/b7-5+,32-28-/t26-/m1/s1
InChIKeyVMFQABWRYMXRRU-YECYYKLHSA-N
MW664.70 g/mol
LogP5.86
Rot. Bonds10

About 4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide

4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide (PubChem CID 155430138) has the molecular formula C35H36F4N6O3 and a molecular weight of 664.70 g/mol. Its IUPAC name is 4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide
PubChem CID155430138
Molecular FormulaC35H36F4N6O3
Molecular Weight664.70 g/mol
Exact Mass664.28
IUPAC Name4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C35H36F4N6O3/c1-40-34(47)23-10-8-22(9-11-23)28(19-35(37,38)39)32(24-12-14-29-27(18-24)33(36)43-42-29)25-13-15-30(41-20-25)48-26-6-4-16-45(21-26)17-5-7-31(46)44(2)3/h5,7-15,18,20,26H,4,6,16-17,19,21H2,1-3H3,(H,40,47)(H,42,43)/b7-5+,32-28-/t26-/m1/s1
InChIKeyVMFQABWRYMXRRU-YECYYKLHSA-N
XLogP5.86
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.70
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide (CID 155430138) is 4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(/C(CC(F)(F)F)=C(\c2ccc(O[C@@H]3CCCN(C/C=C/C(=O)N(C)C)C3)nc2)c2ccc3n[nH]c(F)c3c2)cc1.
What is the InChIKey of 4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide?
The InChIKey is VMFQABWRYMXRRU-YECYYKLHSA-N. The full InChI is InChI=1S/C35H36F4N6O3/c1-40-34(47)23-10-8-22(9-11-23)28(19-35(37,38)39)32(24-12-14-29-27(18-24)33(36)43-42-29)25-13-15-30(41-20-25)48-26-6-4-16-45(21-26)17-5-7-31(46)44(2)3/h5,7-15,18,20,26H,4,6,16-17,19,21H2,1-3H3,(H,40,47)(H,42,43)/b7-5+,32-28-/t26-/m1/s1.
What are the key properties of 4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide?
4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide has a molecular weight of 664.70 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[6-[(3R)-1-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]piperidin-3-yl]oxy-3-pyridinyl]-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)but-1-en-2-yl]-N-methylbenzamide is sourced from PubChem (CID 155430138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).