tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

C32H35F4N3O5 — CID 118163775

IUPACtert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCc2c(F)cncc2NC(=O)C[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)OCC1CO
InChIInChI=1S/C32H35F4N3O5/c1-32(2,3)44-31(42)39-16-25(43-18-24(39)17-40)8-9-26-28(36)14-37-15-29(26)38-30(41)13-27(19-4-6-21(33)7-5-19)20-10-22(34)12-23(35)11-20/h4-7,10-12,14-15,24-25,27,40H,8-9,13,16-18H2,1-3H3,(H,38,41)/t24?,25?,27-/m0/s1
InChIKeyXQHQOAKEGZCUNP-ONJSCSTBSA-N
MW617.64 g/mol
LogP5.73
Rot. Bonds9

About tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate

tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (PubChem CID 118163775) has the molecular formula C32H35F4N3O5 and a molecular weight of 617.64 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
PubChem CID118163775
Molecular FormulaC32H35F4N3O5
Molecular Weight617.64 g/mol
Exact Mass617.25
IUPAC Nametert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCc2c(F)cncc2NC(=O)C[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)OCC1CO
InChIInChI=1S/C32H35F4N3O5/c1-32(2,3)44-31(42)39-16-25(43-18-24(39)17-40)8-9-26-28(36)14-37-15-29(26)38-30(41)13-27(19-4-6-21(33)7-5-19)20-10-22(34)12-23(35)11-20/h4-7,10-12,14-15,24-25,27,40H,8-9,13,16-18H2,1-3H3,(H,38,41)/t24?,25?,27-/m0/s1
InChIKeyXQHQOAKEGZCUNP-ONJSCSTBSA-N
XLogP5.73
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2R,5R)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 118189582
tert-butyl (2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholine-4-carboxylate
CID 140746431
tert-butyl (2R,5R)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 118189614
tert-butyl (2R,5S)-2-[2-[3-fluoro-5-[[(3R)-3-(4-fluorophenyl)-3-phenylpropanoyl]amino]-4-pyridinyl]ethyl]-5-formylmorpholine-4-carboxylate
CID 118189765
tert-butyl (2R,5R)-2-[2-[3-[[3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 118163287
tert-butyl (2R,5R)-2-[2-[3-[(3S)-4,4-bis(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 158314853
[(3S,6R)-4-tert-butyl-6-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-methylphenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate;formic acid
CID 144589412
tert-butyl 2-[2-[3-[[(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 90046691
tert-butyl (2R,5R)-2-[1-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]butan-2-yl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 122601436
tert-butyl (2R,5S)-2-[2-[3-[[(3S)-3-(4-chloro-3-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholine-4-carboxylate
CID 122601498
tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 86726365
tert-butyl (2R,5S)-2-[2-[2-fluoro-6-[[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]amino]phenyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 86726390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate (CID 118163775) is tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CC(CCc2c(F)cncc2NC(=O)C[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)OCC1CO.
What is the InChIKey of tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
The InChIKey is XQHQOAKEGZCUNP-ONJSCSTBSA-N. The full InChI is InChI=1S/C32H35F4N3O5/c1-32(2,3)44-31(42)39-16-25(43-18-24(39)17-40)8-9-26-28(36)14-37-15-29(26)38-30(41)13-27(19-4-6-21(33)7-5-19)20-10-22(34)12-23(35)11-20/h4-7,10-12,14-15,24-25,27,40H,8-9,13,16-18H2,1-3H3,(H,38,41)/t24?,25?,27-/m0/s1.
What are the key properties of tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate?
tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate has a molecular weight of 617.64 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-[[(3S)-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(hydroxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 118163775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).