(E)-N-tert-butyl-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

C35H37F4N5O2 — CID 155429909

IUPAC(E)-N-tert-butyl-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
SMILESCC(C)(C)NC(=O)/C=C/CN1CCCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C35H37F4N5O2/c1-34(2,3)41-30(45)12-8-18-44-17-7-11-26(22-44)46-31-16-14-25(21-40-31)32(24-13-15-29-27(19-24)33(36)43-42-29)28(20-35(37,38)39)23-9-5-4-6-10-23/h4-6,8-10,12-16,19,21,26H,7,11,17-18,20,22H2,1-3H3,(H,41,45)(H,42,43)/b12-8+,32-28-
InChIKeyZSCHWIDGVUHDPG-HIOPQZIKSA-N
MW635.71 g/mol
LogP7.32
Rot. Bonds9

About (E)-N-tert-butyl-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

(E)-N-tert-butyl-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 (PubChem CID 155429909) has the molecular formula C35H37F4N5O2 and a molecular weight of 635.71 g/mol. Its IUPAC name is (E)-N-tert-butyl-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.

Molecular Properties

Compound Name(E)-N-tert-butyl-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
PubChem CID155429909
Molecular FormulaC35H37F4N5O2
Molecular Weight635.71 g/mol
Exact Mass635.29
IUPAC Name(E)-N-tert-butyl-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
SMILESCC(C)(C)NC(=O)/C=C/CN1CCCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C35H37F4N5O2/c1-34(2,3)41-30(45)12-8-18-44-17-7-11-26(22-44)46-31-16-14-25(21-40-31)32(24-13-15-29-27(19-24)33(36)43-42-29)28(20-35(37,38)39)23-9-5-4-6-10-23/h4-6,8-10,12-16,19,21,26H,7,11,17-18,20,22H2,1-3H3,(H,41,45)(H,42,43)/b12-8+,32-28-
InChIKeyZSCHWIDGVUHDPG-HIOPQZIKSA-N
XLogP7.32
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.71
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-tert-butyl-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?
The IUPAC name of (E)-N-tert-butyl-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 155429909) is (E)-N-tert-butyl-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.
What is the SMILES notation for (E)-N-tert-butyl-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?
The canonical SMILES for (E)-N-tert-butyl-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 is CC(C)(C)NC(=O)/C=C/CN1CCCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.
What is the InChIKey of (E)-N-tert-butyl-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?
The InChIKey is ZSCHWIDGVUHDPG-HIOPQZIKSA-N. The full InChI is InChI=1S/C35H37F4N5O2/c1-34(2,3)41-30(45)12-8-18-44-17-7-11-26(22-44)46-31-16-14-25(21-40-31)32(24-13-15-29-27(19-24)33(36)43-42-29)28(20-35(37,38)39)23-9-5-4-6-10-23/h4-6,8-10,12-16,19,21,26H,7,11,17-18,20,22H2,1-3H3,(H,41,45)(H,42,43)/b12-8+,32-28-.
What are the key properties of (E)-N-tert-butyl-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?
(E)-N-tert-butyl-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 has a molecular weight of 635.71 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-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 is sourced from PubChem (CID 155429909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).