(E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one

C172H171F20N25O10 — CID 167543562

About (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one

(E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one (PubChem CID 167543562) has the molecular formula C172H171F20N25O10 and a molecular weight of 3128.38 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one
• PubChem CID: 167543562
• Molecular Formula: C172H171F20N25O10
• Molecular Weight: 3128.38 g/mol
• Exact Mass: 3126.33
• IUPAC Name: (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one
• SMILES: CN(C)C(=O)/C=C/CN(C)C1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CCCC1.O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CCCCC1.O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CCCCC1.O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CCCCC1
• InChI: InChI=1S/3C35H35F4N5O2.C34H33F4N5O2.C33H33F4N5O2/c3*36-33-27-20-25(11-13-29(27)42-43-33)32(28(21-35(37,38)39)24-8-3-1-4-9-24)26-12-14-30(40-22-26)46-23-34(15-16-34)41-17-7-10-31(45)44-18-5-2-6-19-44;35-32-26-19-24(10-12-28(26)41-42-32)31(27(20-34(36,37)38)23-7-2-1-3-8-23)25-11-13-29(39-21-25)45-22-33(14-15-33)40-16-6-9-30(44)43-17-4-5-18-43;1-41(2)29(43)10-7-17-42(3)32(15-16-32)21-44-28-14-12-24(20-38-28)30(23-11-13-27-25(18-23)31(34)40-39-27)26(19-33(35,36)37)22-8-5-4-6-9-22/h3*1,3-4,7-14,20,22,41H,2,5-6,15-19,21,23H2,(H,42,43);1-3,6-13,19,21,40H,4-5,14-18,20,22H2,(H,41,42);4-14,18,20H,15-17,19,21H2,1-3H3,(H,39,40)/b3*10-7+,32-28-;9-6+,31-27-;10-7+,30-26-
• InChIKey: BMTDJMWGCYKMGM-YCULZAASSA-N
• XLogP: 34.42
• TPSA: 406.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 55
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3128.38
LogP ≤ 5	34.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one?

The IUPAC name of (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one (CID 167543562) is (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one.

What is the SMILES notation for (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one?

The canonical SMILES for (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one is CN(C)C(=O)/C=C/CN(C)C1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CCCC1.O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CCCCC1.O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CCCCC1.O=C(/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1)N1CCCCC1.

What is the InChIKey of (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one?

The InChIKey is BMTDJMWGCYKMGM-YCULZAASSA-N. The full InChI is InChI=1S/3C35H35F4N5O2.C34H33F4N5O2.C33H33F4N5O2/c3*36-33-27-20-25(11-13-29(27)42-43-33)32(28(21-35(37,38)39)24-8-3-1-4-9-24)26-12-14-30(40-22-26)46-23-34(15-16-34)41-17-7-10-31(45)44-18-5-2-6-19-44;35-32-26-19-24(10-12-28(26)41-42-32)31(27(20-34(36,37)38)23-7-2-1-3-8-23)25-11-13-29(39-21-25)45-22-33(14-15-33)40-16-6-9-30(44)43-17-4-5-18-43;1-41(2)29(43)10-7-17-42(3)32(15-16-32)21-44-28-14-12-24(20-38-28)30(23-11-13-27-25(18-23)31(34)40-39-27)26(19-33(35,36)37)22-8-5-4-6-9-22/h3*1,3-4,7-14,20,22,41H,2,5-6,15-19,21,23H2,(H,42,43);1-3,6-13,19,21,40H,4-5,14-18,20,22H2,(H,41,42);4-14,18,20H,15-17,19,21H2,1-3H3,(H,39,40)/b3*10-7+,32-28-;9-6+,31-27-;10-7+,30-26-.

What are the key properties of (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one?

(E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one has a molecular weight of 3128.38 g/mol, XLogP of 34.42, 55 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,N-dimethyl-4-[methyl-[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide;tris((E)-1-piperidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one);(E)-1-pyrrolidin-1-yl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one is sourced from PubChem (CID 167543562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).