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-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide

C40H44F4N6O4 — CID 155430047

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-1-(oxan-2-yl)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)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1
InChIInChI=1S/C40H44F4N6O4/c1-45-39(52)27-13-11-26(12-14-27)32(23-40(42,43)44)37(28-15-17-33-31(22-28)38(41)47-50(33)36-10-4-5-21-53-36)29-16-18-34(46-24-29)54-30-8-6-19-49(25-30)20-7-9-35(51)48(2)3/h7,9,11-18,22,24,30,36H,4-6,8,10,19-21,23,25H2,1-3H3,(H,45,52)/b9-7+,37-32-/t30-,36?/m1/s1
InChIKeyRRSJBJMMYGHSAZ-MDKOVDOOSA-N
MW748.82 g/mol
LogP7.03
Rot. Bonds11

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-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide (PubChem CID 155430047) has the molecular formula C40H44F4N6O4 and a molecular weight of 748.82 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-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide
PubChem CID155430047
Molecular FormulaC40H44F4N6O4
Molecular Weight748.82 g/mol
Exact Mass748.34
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-1-(oxan-2-yl)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)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1
InChIInChI=1S/C40H44F4N6O4/c1-45-39(52)27-13-11-26(12-14-27)32(23-40(42,43)44)37(28-15-17-33-31(22-28)38(41)47-50(33)36-10-4-5-21-53-36)29-16-18-34(46-24-29)54-30-8-6-19-49(25-30)20-7-9-35(51)48(2)3/h7,9,11-18,22,24,30,36H,4-6,8,10,19-21,23,25H2,1-3H3,(H,45,52)/b9-7+,37-32-/t30-,36?/m1/s1
InChIKeyRRSJBJMMYGHSAZ-MDKOVDOOSA-N
XLogP7.03
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.82
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide (CID 155430047) 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-1-(oxan-2-yl)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-1-(oxan-2-yl)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-1-(oxan-2-yl)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)c2ccc3c(c2)c(F)nn3C2CCCCO2)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-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide?
The InChIKey is RRSJBJMMYGHSAZ-MDKOVDOOSA-N. The full InChI is InChI=1S/C40H44F4N6O4/c1-45-39(52)27-13-11-26(12-14-27)32(23-40(42,43)44)37(28-15-17-33-31(22-28)38(41)47-50(33)36-10-4-5-21-53-36)29-16-18-34(46-24-29)54-30-8-6-19-49(25-30)20-7-9-35(51)48(2)3/h7,9,11-18,22,24,30,36H,4-6,8,10,19-21,23,25H2,1-3H3,(H,45,52)/b9-7+,37-32-/t30-,36?/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-1-(oxan-2-yl)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-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide has a molecular weight of 748.82 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-1-(oxan-2-yl)indazol-5-yl]but-1-en-2-yl]-N-methylbenzamide is sourced from PubChem (CID 155430047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).