(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one

C157H147F20N23O10 — CID 167697969

IUPAC(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.C=CC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C33H33F4N5O2.2C32H31F4N5O2.2C30H26F4N4O2/c1-41(2)30(43)11-7-17-42-16-6-10-25(21-42)44-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)40-39-28)27(19-33(35,36)37)22-8-4-3-5-9-22;2*1-40(2)29(42)9-6-15-41-16-14-24(20-41)43-28-13-11-23(19-37-28)30(22-10-12-27-25(17-22)31(33)39-38-27)26(18-32(34,35)36)21-7-4-3-5-8-21;1-2-27(39)38-14-6-9-22(18-38)40-26-13-11-21(17-35-26)28(20-10-12-25-23(15-20)29(31)37-36-25)24(16-30(32,33)34)19-7-4-3-5-8-19;1-2-27(39)38-14-12-22(13-15-38)40-26-11-9-21(18-35-26)28(20-8-10-25-23(16-20)29(31)37-36-25)24(17-30(32,33)34)19-6-4-3-5-7-19/h3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,39,40);2*3-13,17,19,24H,14-16,18,20H2,1-2H3,(H,38,39);2-5,7-8,10-13,15,17,22H,1,6,9,14,16,18H2,(H,36,37);2-11,16,18,22H,1,12-15,17H2,(H,36,37)/b11-7+,31-27-;2*9-6+,30-26-;2*28-24-/t25-;2*24-;22-;/m0101./s1
InChIKeyXYIJPQJTFKGOGI-MVZJOJTJSA-N
MW2896.01 g/mol
LogP31.84
Rot. Bonds41

About (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one

(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167697969) has the molecular formula C157H147F20N23O10 and a molecular weight of 2896.01 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID167697969
Molecular FormulaC157H147F20N23O10
Molecular Weight2896.01 g/mol
Exact Mass2894.14
IUPAC Name(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.C=CC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C33H33F4N5O2.2C32H31F4N5O2.2C30H26F4N4O2/c1-41(2)30(43)11-7-17-42-16-6-10-25(21-42)44-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)40-39-28)27(19-33(35,36)37)22-8-4-3-5-9-22;2*1-40(2)29(42)9-6-15-41-16-14-24(20-41)43-28-13-11-23(19-37-28)30(22-10-12-27-25(17-22)31(33)39-38-27)26(18-32(34,35)36)21-7-4-3-5-8-21;1-2-27(39)38-14-6-9-22(18-38)40-26-13-11-21(17-35-26)28(20-10-12-25-23(15-20)29(31)37-36-25)24(16-30(32,33)34)19-7-4-3-5-8-19;1-2-27(39)38-14-12-22(13-15-38)40-26-11-9-21(18-35-26)28(20-8-10-25-23(16-20)29(31)37-36-25)24(17-30(32,33)34)19-6-4-3-5-7-19/h3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,39,40);2*3-13,17,19,24H,14-16,18,20H2,1-2H3,(H,38,39);2-5,7-8,10-13,15,17,22H,1,6,9,14,16,18H2,(H,36,37);2-11,16,18,22H,1,12-15,17H2,(H,36,37)/b11-7+,31-27-;2*9-6+,30-26-;2*28-24-/t25-;2*24-;22-;/m0101./s1
InChIKeyXYIJPQJTFKGOGI-MVZJOJTJSA-N
XLogP31.84
TPSA365.27 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds41
Heavy Atoms210
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002896.01
LogP ≤ 531.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 167697969) is (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.C=CC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CCC[C@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.CN(C)C(=O)/C=C/CN1CC[C@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.
What is the InChIKey of (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is XYIJPQJTFKGOGI-MVZJOJTJSA-N. The full InChI is InChI=1S/C33H33F4N5O2.2C32H31F4N5O2.2C30H26F4N4O2/c1-41(2)30(43)11-7-17-42-16-6-10-25(21-42)44-29-15-13-24(20-38-29)31(23-12-14-28-26(18-23)32(34)40-39-28)27(19-33(35,36)37)22-8-4-3-5-9-22;2*1-40(2)29(42)9-6-15-41-16-14-24(20-41)43-28-13-11-23(19-37-28)30(22-10-12-27-25(17-22)31(33)39-38-27)26(18-32(34,35)36)21-7-4-3-5-8-21;1-2-27(39)38-14-6-9-22(18-38)40-26-13-11-21(17-35-26)28(20-10-12-25-23(15-20)29(31)37-36-25)24(16-30(32,33)34)19-7-4-3-5-8-19;1-2-27(39)38-14-12-22(13-15-38)40-26-11-9-21(18-35-26)28(20-8-10-25-23(16-20)29(31)37-36-25)24(17-30(32,33)34)19-6-4-3-5-7-19/h3-5,7-9,11-15,18,20,25H,6,10,16-17,19,21H2,1-2H3,(H,39,40);2*3-13,17,19,24H,14-16,18,20H2,1-2H3,(H,38,39);2-5,7-8,10-13,15,17,22H,1,6,9,14,16,18H2,(H,36,37);2-11,16,18,22H,1,12-15,17H2,(H,36,37)/b11-7+,31-27-;2*9-6+,30-26-;2*28-24-/t25-;2*24-;22-;/m0101./s1.
What are the key properties of (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 2896.01 g/mol, XLogP of 31.84, 41 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;(E)-N,N-dimethyl-4-[(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidin-1-yl]but-2-enamide;1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167697969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).