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

C35H35F4N5O5 — CID 134519388

IUPAC[(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
SMILESCNC(=O)/C=C/COC(=O)NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C35H35F4N5O5/c1-40-29(45)10-7-18-49-34(46)41-16-19-47-30-15-13-25(22-42-30)32(27(21-35(37,38)39)23-8-3-2-4-9-23)24-12-14-28-26(20-24)33(36)43-44(28)31-11-5-6-17-48-31/h2-4,7-10,12-15,20,22,31H,5-6,11,16-19,21H2,1H3,(H,40,45)(H,41,46)/b10-7+,32-27-
InChIKeyNUXPIQAHYHHLKP-PVHBLEMMSA-N
MW681.69 g/mol
LogP6.59
Rot. Bonds12

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

[(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate (PubChem CID 134519388) has the molecular formula C35H35F4N5O5 and a molecular weight of 681.69 g/mol. Its IUPAC name is [(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

Compound Name[(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
PubChem CID134519388
Molecular FormulaC35H35F4N5O5
Molecular Weight681.69 g/mol
Exact Mass681.26
IUPAC Name[(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
SMILESCNC(=O)/C=C/COC(=O)NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C35H35F4N5O5/c1-40-29(45)10-7-18-49-34(46)41-16-19-47-30-15-13-25(22-42-30)32(27(21-35(37,38)39)23-8-3-2-4-9-23)24-12-14-28-26(20-24)33(36)43-44(28)31-11-5-6-17-48-31/h2-4,7-10,12-15,20,22,31H,5-6,11,16-19,21H2,1H3,(H,40,45)(H,41,46)/b10-7+,32-27-
InChIKeyNUXPIQAHYHHLKP-PVHBLEMMSA-N
XLogP6.59
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.69
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-((1R,2S)-1-(1-(4-fluorophenyl)-1H-indazol-5-yloxy)-1-(quinolin-3-yl)propan-2-yl)acetamide
CID 59339621
H3B-6545
CID 124091099
2,2-difluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)-3-methylbutan-2-yl]propanamide
CID 145964914
(E)-N,N-dimethyl-4-[2-[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide
CID 124091040
(2S)-1-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-amine;2,2,2-trifluoroacetic acid
CID 44529750
2,2-difluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxy-3-pyridinyl)-3-phenylpropan-2-yl]propanamide
CID 145966706
2,2-difluoro-N-[(1S,2R)-2-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-(6-methoxy-3-pyridinyl)-1-[(2-methylpropan-2-yl)oxy]ethyl]propanamide
CID 145976543
US9815840, Example 49
CID 117946923
US9914731, Ex. No. 47
CID 118197841
US9914731, Ex. No. 35
CID 118203945
2-[5-(methoxymethyl)-1-(pyridin-3-ylmethyl)indazol-3-yl]oxy-2-methyl-N-(oxan-4-ylmethyl)propanamide
CID 134810046
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 173660240

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The IUPAC name of [(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate (CID 134519388) is [(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate.
What is the SMILES notation for [(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The canonical SMILES for [(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate is CNC(=O)/C=C/COC(=O)NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1.
What is the InChIKey of [(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The InChIKey is NUXPIQAHYHHLKP-PVHBLEMMSA-N. The full InChI is InChI=1S/C35H35F4N5O5/c1-40-29(45)10-7-18-49-34(46)41-16-19-47-30-15-13-25(22-42-30)32(27(21-35(37,38)39)23-8-3-2-4-9-23)24-12-14-28-26(20-24)33(36)43-44(28)31-11-5-6-17-48-31/h2-4,7-10,12-15,20,22,31H,5-6,11,16-19,21H2,1H3,(H,40,45)(H,41,46)/b10-7+,32-27-.
What are the key properties of [(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
[(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 681.69 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(methylamino)-4-oxobut-2-enyl] N-[2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 134519388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).