tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate

C39H46FN5O5 — CID 134528491

IUPACtert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate
SMILESCC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1ccc2c(c1)c(F)nn2C1CCCCO1)c1ccccc1
InChIInChI=1S/C39H46FN5O5/c1-6-30(27-13-8-7-9-14-27)36(28-17-19-32-31(25-28)37(40)43-45(32)35-16-10-11-23-49-35)29-18-20-34(42-26-29)48-24-22-44(21-12-15-33(46)41-5)38(47)50-39(2,3)4/h7-9,12-15,17-20,25-26,35H,6,10-11,16,21-24H2,1-5H3,(H,41,46)/b15-12+,36-30-
InChIKeyOYWJFPYZNAPNSZ-RXOWJMRPSA-N
MW683.83 g/mol
LogP7.56
Rot. Bonds12

About tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate

tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate (PubChem CID 134528491) has the molecular formula C39H46FN5O5 and a molecular weight of 683.83 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate
PubChem CID134528491
Molecular FormulaC39H46FN5O5
Molecular Weight683.83 g/mol
Exact Mass683.35
IUPAC Nametert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate
SMILESCC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1ccc2c(c1)c(F)nn2C1CCCCO1)c1ccccc1
InChIInChI=1S/C39H46FN5O5/c1-6-30(27-13-8-7-9-14-27)36(28-17-19-32-31(25-28)37(40)43-45(32)35-16-10-11-23-49-35)29-18-20-34(42-26-29)48-24-22-44(21-12-15-33(46)41-5)38(47)50-39(2,3)4/h7-9,12-15,17-20,25-26,35H,6,10-11,16,21-24H2,1-5H3,(H,41,46)/b15-12+,36-30-
InChIKeyOYWJFPYZNAPNSZ-RXOWJMRPSA-N
XLogP7.56
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate (CID 134528491) is tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate is CC/C(=C(/c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1ccc2c(c1)c(F)nn2C1CCCCO1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate?
The InChIKey is OYWJFPYZNAPNSZ-RXOWJMRPSA-N. The full InChI is InChI=1S/C39H46FN5O5/c1-6-30(27-13-8-7-9-14-27)36(28-17-19-32-31(25-28)37(40)43-45(32)35-16-10-11-23-49-35)29-18-20-34(42-26-29)48-24-22-44(21-12-15-33(46)41-5)38(47)50-39(2,3)4/h7-9,12-15,17-20,25-26,35H,6,10-11,16,21-24H2,1-5H3,(H,41,46)/b15-12+,36-30-.
What are the key properties of tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate?
tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate has a molecular weight of 683.83 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate is sourced from PubChem (CID 134528491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).