[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate

C35H41F3N6O4 — CID 86578083

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate
SMILESC/C(N)=C/C(C)=N/CCNC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C35H41F3N6O4/c1-22(39)15-23(2)41-13-14-42-35(46)48-21-28-20-47-29(17-43-28)11-12-30-32(38)18-40-19-33(30)44-34(45)16-31(24-3-7-26(36)8-4-24)25-5-9-27(37)10-6-25/h3-10,15,18-19,28-29,31,43H,11-14,16-17,20-21,39H2,1-2H3,(H,42,46)(H,44,45)/b22-15-,41-23+/t28-,29+/m0/s1
InChIKeyWOCVGCLWVCUSFC-WOOCCCRZSA-N
MW666.75 g/mol
LogP5.00
Rot. Bonds14

About [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate (PubChem CID 86578083) has the molecular formula C35H41F3N6O4 and a molecular weight of 666.75 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-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]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-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate
PubChem CID86578083
Molecular FormulaC35H41F3N6O4
Molecular Weight666.75 g/mol
Exact Mass666.31
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate
SMILESC/C(N)=C/C(C)=N/CCNC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C35H41F3N6O4/c1-22(39)15-23(2)41-13-14-42-35(46)48-21-28-20-47-29(17-43-28)11-12-30-32(38)18-40-19-33(30)44-34(45)16-31(24-3-7-26(36)8-4-24)25-5-9-27(37)10-6-25/h3-10,15,18-19,28-29,31,43H,11-14,16-17,20-21,39H2,1-2H3,(H,42,46)(H,44,45)/b22-15-,41-23+/t28-,29+/m0/s1
InChIKeyWOCVGCLWVCUSFC-WOOCCCRZSA-N
XLogP5.00
TPSA139.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.75
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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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-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]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-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate (CID 86578083) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]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-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]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-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate is C/C(N)=C/C(C)=N/CCNC(=O)OC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1.
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-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate?
The InChIKey is WOCVGCLWVCUSFC-WOOCCCRZSA-N. The full InChI is InChI=1S/C35H41F3N6O4/c1-22(39)15-23(2)41-13-14-42-35(46)48-21-28-20-47-29(17-43-28)11-12-30-32(38)18-40-19-33(30)44-34(45)16-31(24-3-7-26(36)8-4-24)25-5-9-27(37)10-6-25/h3-10,15,18-19,28-29,31,43H,11-14,16-17,20-21,39H2,1-2H3,(H,42,46)(H,44,45)/b22-15-,41-23+/t28-,29+/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-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate has a molecular weight of 666.75 g/mol, XLogP of 5.00, 14 rotatable bonds, 4 hydrogen bond donors, and 8 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-[2-[[(Z)-4-aminopent-3-en-2-ylidene]amino]ethyl]carbamate is sourced from PubChem (CID 86578083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).