[(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate

C32H36F3N5O5 — CID 86578372

IUPAC[(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate
SMILESNC(C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)N2CCOCC2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H36F3N5O5/c33-22-5-1-20(2-6-22)29(21-3-7-23(34)8-4-21)30(36)31(41)39-28-17-37-16-27(35)26(28)10-9-25-15-38-24(18-44-25)19-45-32(42)40-11-13-43-14-12-40/h1-8,16-17,24-25,29-30,38H,9-15,18-19,36H2,(H,39,41)/t24-,25+,30?/m0/s1
InChIKeyMSZRDWLWTCHMQU-BWOOIXMFSA-N
MW627.66 g/mol
LogP3.36
Rot. Bonds10

About [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate

[(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate (PubChem CID 86578372) has the molecular formula C32H36F3N5O5 and a molecular weight of 627.66 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate
PubChem CID86578372
Molecular FormulaC32H36F3N5O5
Molecular Weight627.66 g/mol
Exact Mass627.27
IUPAC Name[(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate
SMILESNC(C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)N2CCOCC2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H36F3N5O5/c33-22-5-1-20(2-6-22)29(21-3-7-23(34)8-4-21)30(36)31(41)39-28-17-37-16-27(35)26(28)10-9-25-15-38-24(18-44-25)19-45-32(42)40-11-13-43-14-12-40/h1-8,16-17,24-25,29-30,38H,9-15,18-19,36H2,(H,39,41)/t24-,25+,30?/m0/s1
InChIKeyMSZRDWLWTCHMQU-BWOOIXMFSA-N
XLogP3.36
TPSA128.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.66
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate (CID 86578372) is [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate is NC(C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)N2CCOCC2)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate?
The InChIKey is MSZRDWLWTCHMQU-BWOOIXMFSA-N. The full InChI is InChI=1S/C32H36F3N5O5/c33-22-5-1-20(2-6-22)29(21-3-7-23(34)8-4-21)30(36)31(41)39-28-17-37-16-27(35)26(28)10-9-25-15-38-24(18-44-25)19-45-32(42)40-11-13-43-14-12-40/h1-8,16-17,24-25,29-30,38H,9-15,18-19,36H2,(H,39,41)/t24-,25+,30?/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate?
[(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate has a molecular weight of 627.66 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 86578372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).