(2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C47H52F3N7O5S — CID 147922041

IUPAC(2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(CC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(N[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C47H52F3N7O5S/c1-27(31-10-12-32(13-11-31)41-29(3)53-26-63-41)54-44(60)39-22-36(58)25-57(39)45(61)42(46(4,5)6)55-43-38(56-14-16-62-17-15-56)21-34(24-52-43)37-18-30(23-51-28(37)2)19-40(59)33-8-7-9-35(20-33)47(48,49)50/h7-13,18,20-21,23-24,26-27,36,39,42,58H,14-17,19,22,25H2,1-6H3,(H,52,55)(H,54,60)/t27-,36+,39-,42-/m0/s1
InChIKeyIIFMRNUTLPXVNF-XAXRKQJRSA-N
MW884.04 g/mol
LogP7.83
Rot. Bonds12

About (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 147922041) has the molecular formula C47H52F3N7O5S and a molecular weight of 884.04 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID147922041
Molecular FormulaC47H52F3N7O5S
Molecular Weight884.04 g/mol
Exact Mass883.37
IUPAC Name(2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(CC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(N[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1
InChIInChI=1S/C47H52F3N7O5S/c1-27(31-10-12-32(13-11-31)41-29(3)53-26-63-41)54-44(60)39-22-36(58)25-57(39)45(61)42(46(4,5)6)55-43-38(56-14-16-62-17-15-56)21-34(24-52-43)37-18-30(23-51-28(37)2)19-40(59)33-8-7-9-35(20-33)47(48,49)50/h7-13,18,20-21,23-24,26-27,36,39,42,58H,14-17,19,22,25H2,1-6H3,(H,52,55)(H,54,60)/t27-,36+,39-,42-/m0/s1
InChIKeyIIFMRNUTLPXVNF-XAXRKQJRSA-N
XLogP7.83
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.04
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 147922041) is (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncc(CC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(N[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c(N2CCOCC2)c1.
What is the InChIKey of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is IIFMRNUTLPXVNF-XAXRKQJRSA-N. The full InChI is InChI=1S/C47H52F3N7O5S/c1-27(31-10-12-32(13-11-31)41-29(3)53-26-63-41)54-44(60)39-22-36(58)25-57(39)45(61)42(46(4,5)6)55-43-38(56-14-16-62-17-15-56)21-34(24-52-43)37-18-30(23-51-28(37)2)19-40(59)33-8-7-9-35(20-33)47(48,49)50/h7-13,18,20-21,23-24,26-27,36,39,42,58H,14-17,19,22,25H2,1-6H3,(H,52,55)(H,54,60)/t27-,36+,39-,42-/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 884.04 g/mol, XLogP of 7.83, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-3,3-dimethyl-2-[[5-[2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 147922041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).