tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate

C39H44F4N4O3 — CID 167036555

IUPACtert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate
SMILESCC(C)(C)OC(=O)CCC[C@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C39H44F4N4O3/c1-38(2,3)50-35(48)14-9-10-26-19-20-46(25-26)33-18-16-29(24-44-33)36(31(23-39(41,42)43)27-11-5-4-6-12-27)28-15-17-32-30(22-28)37(40)45-47(32)34-13-7-8-21-49-34/h4-6,11-12,15-18,22,24,26,34H,7-10,13-14,19-21,23,25H2,1-3H3/b36-31-/t26-,34?/m0/s1
InChIKeyLPIKSEAGXABQAE-WYCQYLIISA-N
MW692.80 g/mol
LogP9.52
Rot. Bonds10

About tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate

tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate (PubChem CID 167036555) has the molecular formula C39H44F4N4O3 and a molecular weight of 692.80 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate
PubChem CID167036555
Molecular FormulaC39H44F4N4O3
Molecular Weight692.80 g/mol
Exact Mass692.33
IUPAC Nametert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate
SMILESCC(C)(C)OC(=O)CCC[C@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C39H44F4N4O3/c1-38(2,3)50-35(48)14-9-10-26-19-20-46(25-26)33-18-16-29(24-44-33)36(31(23-39(41,42)43)27-11-5-4-6-12-27)28-15-17-32-30(22-28)37(40)45-47(32)34-13-7-8-21-49-34/h4-6,11-12,15-18,22,24,26,34H,7-10,13-14,19-21,23,25H2,1-3H3/b36-31-/t26-,34?/m0/s1
InChIKeyLPIKSEAGXABQAE-WYCQYLIISA-N
XLogP9.52
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate?
The IUPAC name of tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate (CID 167036555) is tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate?
The canonical SMILES for tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate is CC(C)(C)OC(=O)CCC[C@H]1CCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.
What is the InChIKey of tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate?
The InChIKey is LPIKSEAGXABQAE-WYCQYLIISA-N. The full InChI is InChI=1S/C39H44F4N4O3/c1-38(2,3)50-35(48)14-9-10-26-19-20-46(25-26)33-18-16-29(24-44-33)36(31(23-39(41,42)43)27-11-5-4-6-12-27)28-15-17-32-30(22-28)37(40)45-47(32)34-13-7-8-21-49-34/h4-6,11-12,15-18,22,24,26,34H,7-10,13-14,19-21,23,25H2,1-3H3/b36-31-/t26-,34?/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate?
tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate has a molecular weight of 692.80 g/mol, XLogP of 9.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]pyrrolidin-3-yl]butanoate is sourced from PubChem (CID 167036555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).