[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate

C34H39F3N4O5 — CID 86578082

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C1CCCO1
InChIInChI=1S/C34H39F3N4O5/c1-21(32-3-2-14-44-32)40-34(43)46-20-26-19-45-27(16-39-26)12-13-28-30(37)17-38-18-31(28)41-33(42)15-29(22-4-8-24(35)9-5-22)23-6-10-25(36)11-7-23/h4-11,17-18,21,26-27,29,32,39H,2-3,12-16,19-20H2,1H3,(H,40,43)(H,41,42)/t21?,26-,27+,32?/m0/s1
InChIKeyXMOQBWIRROIGBQ-UWRBFESSSA-N
MW640.70 g/mol
LogP5.24
Rot. Bonds12

About [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate (PubChem CID 86578082) has the molecular formula C34H39F3N4O5 and a molecular weight of 640.70 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate
PubChem CID86578082
Molecular FormulaC34H39F3N4O5
Molecular Weight640.70 g/mol
Exact Mass640.29
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C1CCCO1
InChIInChI=1S/C34H39F3N4O5/c1-21(32-3-2-14-44-32)40-34(43)46-20-26-19-45-27(16-39-26)12-13-28-30(37)17-38-18-31(28)41-33(42)15-29(22-4-8-24(35)9-5-22)23-6-10-25(36)11-7-23/h4-11,17-18,21,26-27,29,32,39H,2-3,12-16,19-20H2,1H3,(H,40,43)(H,41,42)/t21?,26-,27+,32?/m0/s1
InChIKeyXMOQBWIRROIGBQ-UWRBFESSSA-N
XLogP5.24
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.70
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate 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 [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate (CID 86578082) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate is CC(NC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C1CCCO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate?
The InChIKey is XMOQBWIRROIGBQ-UWRBFESSSA-N. The full InChI is InChI=1S/C34H39F3N4O5/c1-21(32-3-2-14-44-32)40-34(43)46-20-26-19-45-27(16-39-26)12-13-28-30(37)17-38-18-31(28)41-33(42)15-29(22-4-8-24(35)9-5-22)23-6-10-25(36)11-7-23/h4-11,17-18,21,26-27,29,32,39H,2-3,12-16,19-20H2,1H3,(H,40,43)(H,41,42)/t21?,26-,27+,32?/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate has a molecular weight of 640.70 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[1-(oxolan-2-yl)ethyl]carbamate is sourced from PubChem (CID 86578082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).