tert-butyl N-ethyl-N-[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]carbamate

C38H42F4N4O4 — CID 155430288

IUPACtert-butyl N-ethyl-N-[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]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
InChIInChI=1S/C38H42F4N4O4/c1-5-45(35(47)50-36(2,3)4)37(18-19-37)24-49-31-17-15-27(23-43-31)33(29(22-38(40,41)42)25-11-7-6-8-12-25)26-14-16-30-28(21-26)34(39)44-46(30)32-13-9-10-20-48-32/h6-8,11-12,14-17,21,23,32H,5,9-10,13,18-20,22,24H2,1-4H3/b33-29-
InChIKeyQUCZMLHIIUWQTB-IYOYZZHUSA-N
MW694.77 g/mol
LogP9.35
Rot. Bonds10

About tert-butyl N-ethyl-N-[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]carbamate

tert-butyl N-ethyl-N-[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]carbamate (PubChem CID 155430288) has the molecular formula C38H42F4N4O4 and a molecular weight of 694.77 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[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]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[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]carbamate
PubChem CID155430288
Molecular FormulaC38H42F4N4O4
Molecular Weight694.77 g/mol
Exact Mass694.31
IUPAC Nametert-butyl N-ethyl-N-[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]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
InChIInChI=1S/C38H42F4N4O4/c1-5-45(35(47)50-36(2,3)4)37(18-19-37)24-49-31-17-15-27(23-43-31)33(29(22-38(40,41)42)25-11-7-6-8-12-25)26-14-16-30-28(21-26)34(39)44-46(30)32-13-9-10-20-48-32/h6-8,11-12,14-17,21,23,32H,5,9-10,13,18-20,22,24H2,1-4H3/b33-29-
InChIKeyQUCZMLHIIUWQTB-IYOYZZHUSA-N
XLogP9.35
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-ethyl-N-[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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[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]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[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]carbamate (CID 155430288) is tert-butyl N-ethyl-N-[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]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[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]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[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]carbamate is CCN(C(=O)OC(C)(C)C)C1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.
What is the InChIKey of tert-butyl N-ethyl-N-[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]carbamate?
The InChIKey is QUCZMLHIIUWQTB-IYOYZZHUSA-N. The full InChI is InChI=1S/C38H42F4N4O4/c1-5-45(35(47)50-36(2,3)4)37(18-19-37)24-49-31-17-15-27(23-43-31)33(29(22-38(40,41)42)25-11-7-6-8-12-25)26-14-16-30-28(21-26)34(39)44-46(30)32-13-9-10-20-48-32/h6-8,11-12,14-17,21,23,32H,5,9-10,13,18-20,22,24H2,1-4H3/b33-29-.
What are the key properties of tert-butyl N-ethyl-N-[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]carbamate?
tert-butyl N-ethyl-N-[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]carbamate has a molecular weight of 694.77 g/mol, XLogP of 9.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[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]carbamate is sourced from PubChem (CID 155430288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).