(E)-but-2-enedioic acid;bis((E)-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)

C64H62F8N10O8 — CID 138609545

IUPAC(E)-but-2-enedioic acid;bis((E)-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)
SMILESCN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C30H29F4N5O2.C4H4O4/c2*1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20;5-3(6)1-2-4(7)8/h2*3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38);1-2H,(H,5,6)(H,7,8)/b2*9-6+,28-24-;2-1+
InChIKeyAHDGWSRGNLLBME-VBNZZXBFSA-N
MW1251.25 g/mol
LogP10.95
Rot. Bonds24

About (E)-but-2-enedioic acid;bis((E)-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)

(E)-but-2-enedioic acid;bis((E)-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) (PubChem CID 138609545) has the molecular formula C64H62F8N10O8 and a molecular weight of 1251.25 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis((E)-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).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis((E)-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)
PubChem CID138609545
Molecular FormulaC64H62F8N10O8
Molecular Weight1251.25 g/mol
Exact Mass1250.46
IUPAC Name(E)-but-2-enedioic acid;bis((E)-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)
SMILESCN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C30H29F4N5O2.C4H4O4/c2*1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20;5-3(6)1-2-4(7)8/h2*3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38);1-2H,(H,5,6)(H,7,8)/b2*9-6+,28-24-;2-1+
InChIKeyAHDGWSRGNLLBME-VBNZZXBFSA-N
XLogP10.95
TPSA240.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001251.25
LogP ≤ 510.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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)-but-2-enedioic acid;bis((E)-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) with MolForge

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Launch Full Analysis

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
(2S)-1-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid
CID 44529750
(2S)-1-[[6-[2-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid
CID 44529749
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
3-[4-[1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800003
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66806613
(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(3-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66806644
(E)-3-[4-[(E)-1-(4-fluoro-1H-indazol-5-yl)-2-(4-pyridin-2-yloxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 69281212
(E)-3-[4-[(E)-2-cyclobutyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71745166
(E)-3-[4-[(E)-2-cyclopropyl-2-(6-ethoxy-4-methyl-3-pyridinyl)-1-(3-fluoro-2H-indazol-5-yl)ethenyl]phenyl]prop-2-enoic acid
CID 71745358

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis((E)-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)?
The IUPAC name of (E)-but-2-enedioic acid;bis((E)-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 138609545) is (E)-but-2-enedioic acid;bis((E)-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).
What is the SMILES notation for (E)-but-2-enedioic acid;bis((E)-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)?
The canonical SMILES for (E)-but-2-enedioic acid;bis((E)-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) is CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis((E)-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)?
The InChIKey is AHDGWSRGNLLBME-VBNZZXBFSA-N. The full InChI is InChI=1S/2C30H29F4N5O2.C4H4O4/c2*1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20;5-3(6)1-2-4(7)8/h2*3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38);1-2H,(H,5,6)(H,7,8)/b2*9-6+,28-24-;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis((E)-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)?
(E)-but-2-enedioic acid;bis((E)-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) has a molecular weight of 1251.25 g/mol, XLogP of 10.95, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis((E)-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) is sourced from PubChem (CID 138609545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).