3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese

C34H39ClF6MnN4O5S-2 — CID 176690541

IUPAC3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese
SMILESCC(C)C[C@H]([C-]=O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=[Mn].Cc1cc(N(C)S(=O)(=O)C(F)(F)F)cc(C)c1-c1cc(Cl)nc([CH-]CC(=O)O)c1
InChIInChI=1S/C18H17ClF3N2O4S.C16H22F3N2O.Mn/c1-10-6-14(24(3)29(27,28)18(20,21)22)7-11(2)17(10)12-8-13(4-5-16(25)26)23-15(19)9-12;1-12(2)9-14(11-22)21-8-6-15(16(17,18)19)13(10-21)5-7-20(3)4;/h4,6-9H,5H2,1-3H3,(H,25,26);6,10,12,14H,5,7,9H2,1-4H3;/q2*-1;/t;14-;/m.1./s1
InChIKeyNMBLQYUZCLQEFE-ACDBXBHQSA-N
MW820.15 g/mol
LogP7.72
Rot. Bonds13

About 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese

3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese (PubChem CID 176690541) has the molecular formula C34H39ClF6MnN4O5S-2 and a molecular weight of 820.15 g/mol. Its IUPAC name is 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese.

Molecular Properties

Compound Name3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese
PubChem CID176690541
Molecular FormulaC34H39ClF6MnN4O5S-2
Molecular Weight820.15 g/mol
Exact Mass819.16
IUPAC Name3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese
SMILESCC(C)C[C@H]([C-]=O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=[Mn].Cc1cc(N(C)S(=O)(=O)C(F)(F)F)cc(C)c1-c1cc(Cl)nc([CH-]CC(=O)O)c1
InChIInChI=1S/C18H17ClF3N2O4S.C16H22F3N2O.Mn/c1-10-6-14(24(3)29(27,28)18(20,21)22)7-11(2)17(10)12-8-13(4-5-16(25)26)23-15(19)9-12;1-12(2)9-14(11-22)21-8-6-15(16(17,18)19)13(10-21)5-7-20(3)4;/h4,6-9H,5H2,1-3H3,(H,25,26);6,10,12,14H,5,7,9H2,1-4H3;/q2*-1;/t;14-;/m.1./s1
InChIKeyNMBLQYUZCLQEFE-ACDBXBHQSA-N
XLogP7.72
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.15
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese with MolForge

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Related Compounds

(3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
CID 158484905
(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-1-methylindazol-7-yl]propanoic acid
CID 176789925
(3S)-3-[5-(2-chloro-6-methylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid
CID 165072051
(3S)-3-[5-(4-cyano-2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid
CID 161111886
3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 175327079
(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-yl]propanoic acid
CID 176789278
(3S,7R)-7-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-9-methyl-6-oxo-8-sulfanyldecanoic acid
CID 170028963
lithium;bis((3S)-3-[2,6-difluoro-3-(2-fluoro-4,6-dimethylphenyl)-5-methylphenyl]-6-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-8-methyl-5-oxononanoic acid);sulfane;hydroxide
CID 165081276
(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid
CID 176789949
lithium;(3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid;methyl (3S)-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoate;sulfane;hydroxide;hydrate
CID 159274899
(3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
CID 176789728
(3S)-3-[3-(1,1-difluoroethyl)-2,6-difluoro-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 164950541

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese?
The IUPAC name of 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese (CID 176690541) is 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese.
What is the SMILES notation for 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese?
The canonical SMILES for 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese is CC(C)C[C@H]([C-]=O)n1cc(CCN(C)C)c(C(F)(F)F)cc1=[Mn].Cc1cc(N(C)S(=O)(=O)C(F)(F)F)cc(C)c1-c1cc(Cl)nc([CH-]CC(=O)O)c1.
What is the InChIKey of 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese?
The InChIKey is NMBLQYUZCLQEFE-ACDBXBHQSA-N. The full InChI is InChI=1S/C18H17ClF3N2O4S.C16H22F3N2O.Mn/c1-10-6-14(24(3)29(27,28)18(20,21)22)7-11(2)17(10)12-8-13(4-5-16(25)26)23-15(19)9-12;1-12(2)9-14(11-22)21-8-6-15(16(17,18)19)13(10-21)5-7-20(3)4;/h4,6-9H,5H2,1-3H3,(H,25,26);6,10,12,14H,5,7,9H2,1-4H3;/q2*-1;/t;14-;/m.1./s1.
What are the key properties of 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese?
3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese has a molecular weight of 820.15 g/mol, XLogP of 7.72, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-4-[2,6-dimethyl-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-2-pyridinyl]propanoic acid;[5-[2-(dimethylamino)ethyl]-1-[(2R)-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)-2-pyridinylidene]manganese is sourced from PubChem (CID 176690541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).