(E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide

C32H33F4N5O3 — CID 134519266

IUPAC(E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide
SMILESCN(CCO)C(=O)/C=C/CCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
InChIInChI=1S/C32H33F4N5O3/c1-41(16-17-42)29(43)9-5-6-14-37-15-18-44-28-13-11-24(21-38-28)30(23-10-12-27-25(19-23)31(33)40-39-27)26(20-32(34,35)36)22-7-3-2-4-8-22/h2-5,7-13,19,21,37,42H,6,14-18,20H2,1H3,(H,39,40)/b9-5+,30-26-
InChIKeyPNBBATFDZXMVHZ-WIYCTTRQSA-N
MW611.64 g/mol
LogP5.37
Rot. Bonds14

About (E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide

(E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide (PubChem CID 134519266) has the molecular formula C32H33F4N5O3 and a molecular weight of 611.64 g/mol. Its IUPAC name is (E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide
PubChem CID134519266
Molecular FormulaC32H33F4N5O3
Molecular Weight611.64 g/mol
Exact Mass611.25
IUPAC Name(E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide
SMILESCN(CCO)C(=O)/C=C/CCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1
InChIInChI=1S/C32H33F4N5O3/c1-41(16-17-42)29(43)9-5-6-14-37-15-18-44-28-13-11-24(21-38-28)30(23-10-12-27-25(19-23)31(33)40-39-27)26(20-32(34,35)36)22-7-3-2-4-8-22/h2-5,7-13,19,21,37,42H,6,14-18,20H2,1H3,(H,39,40)/b9-5+,30-26-
InChIKeyPNBBATFDZXMVHZ-WIYCTTRQSA-N
XLogP5.37
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide?
The IUPAC name of (E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide (CID 134519266) is (E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide is CN(CCO)C(=O)/C=C/CCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.
What is the InChIKey of (E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide?
The InChIKey is PNBBATFDZXMVHZ-WIYCTTRQSA-N. The full InChI is InChI=1S/C32H33F4N5O3/c1-41(16-17-42)29(43)9-5-6-14-37-15-18-44-28-13-11-24(21-38-28)30(23-10-12-27-25(19-23)31(33)40-39-27)26(20-32(34,35)36)22-7-3-2-4-8-22/h2-5,7-13,19,21,37,42H,6,14-18,20H2,1H3,(H,39,40)/b9-5+,30-26-.
What are the key properties of (E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide?
(E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide has a molecular weight of 611.64 g/mol, XLogP of 5.37, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxyethyl)-N-methyl-5-[2-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]pent-2-enamide is sourced from PubChem (CID 134519266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).