(E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide

C35H37F4N5O3 — CID 134493071

IUPAC(E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
SMILESCN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C35H37F4N5O3/c1-43(2)31(45)11-8-17-40-18-20-46-30-16-14-26(23-41-30)33(28(22-35(37,38)39)24-9-4-3-5-10-24)25-13-15-29-27(21-25)34(36)42-44(29)32-12-6-7-19-47-32/h3-5,8-11,13-16,21,23,32,40H,6-7,12,17-20,22H2,1-2H3/b11-8+,33-28-
InChIKeyRDPKOUKBHRXCBP-RKPBPEKPSA-N
MW651.71 g/mol
LogP6.79
Rot. Bonds12

About (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide

(E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide (PubChem CID 134493071) has the molecular formula C35H37F4N5O3 and a molecular weight of 651.71 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
PubChem CID134493071
Molecular FormulaC35H37F4N5O3
Molecular Weight651.71 g/mol
Exact Mass651.28
IUPAC Name(E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide
SMILESCN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C35H37F4N5O3/c1-43(2)31(45)11-8-17-40-18-20-46-30-16-14-26(23-41-30)33(28(22-35(37,38)39)24-9-4-3-5-10-24)25-13-15-29-27(21-25)34(36)42-44(29)32-12-6-7-19-47-32/h3-5,8-11,13-16,21,23,32,40H,6-7,12,17-20,22H2,1-2H3/b11-8+,33-28-
InChIKeyRDPKOUKBHRXCBP-RKPBPEKPSA-N
XLogP6.79
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.71
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide (CID 134493071) is (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide is CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1.
What is the InChIKey of (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide?
The InChIKey is RDPKOUKBHRXCBP-RKPBPEKPSA-N. The full InChI is InChI=1S/C35H37F4N5O3/c1-43(2)31(45)11-8-17-40-18-20-46-30-16-14-26(23-41-30)33(28(22-35(37,38)39)24-9-4-3-5-10-24)25-13-15-29-27(21-25)34(36)42-44(29)32-12-6-7-19-47-32/h3-5,8-11,13-16,21,23,32,40H,6-7,12,17-20,22H2,1-2H3/b11-8+,33-28-.
What are the key properties of (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide?
(E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide has a molecular weight of 651.71 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]but-2-enamide is sourced from PubChem (CID 134493071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).