[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C30H30F7N5O4 — CID 86578001

IUPAC[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)ccc1F
InChIInChI=1S/C30H30F7N5O4/c31-17-3-1-16(2-4-17)26(22-9-18(32)5-8-23(22)33)27(38)28(43)42-25-12-39-11-24(34)21(25)7-6-20-10-40-19(13-45-20)14-46-29(44)41-15-30(35,36)37/h1-5,8-9,11-12,19-20,26-27,40H,6-7,10,13-15,38H2,(H,41,44)(H,42,43)/t19-,20+,26-,27-/m0/s1
InChIKeyGWBXAGZLBJLHPR-WMRGTZNCSA-N
MW657.59 g/mol
LogP4.31
Rot. Bonds11

About [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 86578001) has the molecular formula C30H30F7N5O4 and a molecular weight of 657.59 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID86578001
Molecular FormulaC30H30F7N5O4
Molecular Weight657.59 g/mol
Exact Mass657.22
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)ccc1F
InChIInChI=1S/C30H30F7N5O4/c31-17-3-1-16(2-4-17)26(22-9-18(32)5-8-23(22)33)27(38)28(43)42-25-12-39-11-24(34)21(25)7-6-20-10-40-19(13-45-20)14-46-29(44)41-15-30(35,36)37/h1-5,8-9,11-12,19-20,26-27,40H,6-7,10,13-15,38H2,(H,41,44)(H,42,43)/t19-,20+,26-,27-/m0/s1
InChIKeyGWBXAGZLBJLHPR-WMRGTZNCSA-N
XLogP4.31
TPSA127.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.59
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Related Compounds

[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 123384212
[(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438399
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578043
methyl N-[(1R,2S)-1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578174
[(3S,6R)-6-[2-[3-[[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-naphthalen-2-ylpropanoyl]amino]-5-methyl-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578078
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86577848
[(3S,6R)-6-[2-[2-[[(2S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90279079
2-methylpropyl N-[1,1-bis(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578395
methyl N-[(1S,2S)-1-(3-chlorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578406
methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 90287479
[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 130291253
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2-pyrrolidin-1-ylethyl)carbamate
CID 73438293

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 86578001) is [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)ccc1F.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is GWBXAGZLBJLHPR-WMRGTZNCSA-N. The full InChI is InChI=1S/C30H30F7N5O4/c31-17-3-1-16(2-4-17)26(22-9-18(32)5-8-23(22)33)27(38)28(43)42-25-12-39-11-24(34)21(25)7-6-20-10-40-19(13-45-20)14-46-29(44)41-15-30(35,36)37/h1-5,8-9,11-12,19-20,26-27,40H,6-7,10,13-15,38H2,(H,41,44)(H,42,43)/t19-,20+,26-,27-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 657.59 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 86578001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).