3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one

C130H122F16N16O11 — CID 167621458

IUPAC3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.C=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.C=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.C=CC(=O)O.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(OC4CCNCC4)nc3)cc12
InChIInChI=1S/C35H34F4N4O3.C32H32F4N4O2.2C30H26F4N4O2.C3H4O2/c1-2-31(44)42-17-15-26(16-18-42)46-30-14-12-25(22-40-30)33(28(21-35(37,38)39)23-8-4-3-5-9-23)24-11-13-29-27(20-24)34(36)41-43(29)32-10-6-7-19-45-32;33-31-25-18-22(9-11-27(25)40(39-31)29-8-4-5-17-41-29)30(26(19-32(34,35)36)21-6-2-1-3-7-21)23-10-12-28(38-20-23)42-24-13-15-37-16-14-24;2*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;1-2-3(4)5/h2-5,8-9,11-14,20,22,26,32H,1,6-7,10,15-19,21H2;1-3,6-7,9-12,18,20,24,29,37H,4-5,8,13-17,19H2;2*2-11,16,18,22H,1,12-15,17H2,(H,36,37);2H,1H2,(H,4,5)/b33-28-;30-26-;2*28-24-;
InChIKeyMMNVAFJYDFINNL-LJWIPRMLSA-N
MW2388.47 g/mol
LogP28.43
Rot. Bonds30

About 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one

3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167621458) has the molecular formula C130H122F16N16O11 and a molecular weight of 2388.47 g/mol. Its IUPAC name is 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID167621458
Molecular FormulaC130H122F16N16O11
Molecular Weight2388.47 g/mol
Exact Mass2386.92
IUPAC Name3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.C=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.C=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.C=CC(=O)O.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(OC4CCNCC4)nc3)cc12
InChIInChI=1S/C35H34F4N4O3.C32H32F4N4O2.2C30H26F4N4O2.C3H4O2/c1-2-31(44)42-17-15-26(16-18-42)46-30-14-12-25(22-40-30)33(28(21-35(37,38)39)23-8-4-3-5-9-23)24-11-13-29-27(20-24)34(36)41-43(29)32-10-6-7-19-45-32;33-31-25-18-22(9-11-27(25)40(39-31)29-8-4-5-17-41-29)30(26(19-32(34,35)36)21-6-2-1-3-7-21)23-10-12-28(38-20-23)42-24-13-15-37-16-14-24;2*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;1-2-3(4)5/h2-5,8-9,11-14,20,22,26,32H,1,6-7,10,15-19,21H2;1-3,6-7,9-12,18,20,24,29,37H,4-5,8,13-17,19H2;2*2-11,16,18,22H,1,12-15,17H2,(H,36,37);2H,1H2,(H,4,5)/b33-28-;30-26-;2*28-24-;
InChIKeyMMNVAFJYDFINNL-LJWIPRMLSA-N
XLogP28.43
TPSA310.20 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002388.47
LogP ≤ 528.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(Z)-but-2-enedioic acid;(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 138609546
(E)-N-cyclopentyl-4-[(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]but-2-enamide
CID 155412653
(E)-N-cyclopentyl-4-[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
CID 155412654
(E)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one
CID 155429886
US12325696, Example 41
CID 155429890
(E)-1-morpholin-4-yl-4-[(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]but-2-en-1-one
CID 155429894
(E)-N,N-dimethyl-4-[4-[[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
CID 155429896
(E)-N-(oxan-4-yl)-4-[(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]but-2-enamide
CID 155429901
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 155429925
(E)-1-pyrrolidin-1-yl-4-[(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]but-2-en-1-one
CID 155429998
(E)-N-(oxan-4-yl)-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
CID 155430040

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 167621458) is 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)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)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.C=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.C=CC(=O)N1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.C=CC(=O)O.Fc1nn(C2CCCCO2)c2ccc(/C(=C(\CC(F)(F)F)c3ccccc3)c3ccc(OC4CCNCC4)nc3)cc12.
What is the InChIKey of 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MMNVAFJYDFINNL-LJWIPRMLSA-N. The full InChI is InChI=1S/C35H34F4N4O3.C32H32F4N4O2.2C30H26F4N4O2.C3H4O2/c1-2-31(44)42-17-15-26(16-18-42)46-30-14-12-25(22-40-30)33(28(21-35(37,38)39)23-8-4-3-5-9-23)24-11-13-29-27(20-24)34(36)41-43(29)32-10-6-7-19-45-32;33-31-25-18-22(9-11-27(25)40(39-31)29-8-4-5-17-41-29)30(26(19-32(34,35)36)21-6-2-1-3-7-21)23-10-12-28(38-20-23)42-24-13-15-37-16-14-24;2*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;1-2-3(4)5/h2-5,8-9,11-14,20,22,26,32H,1,6-7,10,15-19,21H2;1-3,6-7,9-12,18,20,24,29,37H,4-5,8,13-17,19H2;2*2-11,16,18,22H,1,12-15,17H2,(H,36,37);2H,1H2,(H,4,5)/b33-28-;30-26-;2*28-24-;.
What are the key properties of 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 2388.47 g/mol, XLogP of 28.43, 30 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(oxan-2-yl)-5-[(Z)-4,4,4-trifluoro-2-phenyl-1-(6-piperidin-4-yloxy-3-pyridinyl)but-1-enyl]indazole;prop-2-enoic acid;bis(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);1-[4-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167621458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).