(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C31H33BrF3N9O6 — CID 171773913

IUPAC(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)NCc2ccnc(C(F)(F)F)n2)c1
InChIInChI=1S/C31H33BrF3N9O6/c1-16-13-42(14-17(2)50-16)29(47)23-7-19(32)8-24(44(48)49)26(23)40-22-9-25(43(15-22)28(46)18-6-21(36-3)11-37-10-18)27(45)39-12-20-4-5-38-30(41-20)31(33,34)35/h4-8,10-11,16-17,22,25,36,40H,9,12-15H2,1-3H3,(H,39,45)/t16-,17+,22-,25+/m1/s1
InChIKeyBRMRSADGYGUZQJ-RJEOUOSRSA-N
MW764.56 g/mol
LogP3.86
Rot. Bonds9

About (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 171773913) has the molecular formula C31H33BrF3N9O6 and a molecular weight of 764.56 g/mol. Its IUPAC name is (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID171773913
Molecular FormulaC31H33BrF3N9O6
Molecular Weight764.56 g/mol
Exact Mass763.17
IUPAC Name(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)NCc2ccnc(C(F)(F)F)n2)c1
InChIInChI=1S/C31H33BrF3N9O6/c1-16-13-42(14-17(2)50-16)29(47)23-7-19(32)8-24(44(48)49)26(23)40-22-9-25(43(15-22)28(46)18-6-21(36-3)11-37-10-18)27(45)39-12-20-4-5-38-30(41-20)31(33,34)35/h4-8,10-11,16-17,22,25,36,40H,9,12-15H2,1-3H3,(H,39,45)/t16-,17+,22-,25+/m1/s1
InChIKeyBRMRSADGYGUZQJ-RJEOUOSRSA-N
XLogP3.86
TPSA184.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 171773913) is (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])C[C@H]2C(=O)NCc2ccnc(C(F)(F)F)n2)c1.
What is the InChIKey of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BRMRSADGYGUZQJ-RJEOUOSRSA-N. The full InChI is InChI=1S/C31H33BrF3N9O6/c1-16-13-42(14-17(2)50-16)29(47)23-7-19(32)8-24(44(48)49)26(23)40-22-9-25(43(15-22)28(46)18-6-21(36-3)11-37-10-18)27(45)39-12-20-4-5-38-30(41-20)31(33,34)35/h4-8,10-11,16-17,22,25,36,40H,9,12-15H2,1-3H3,(H,39,45)/t16-,17+,22-,25+/m1/s1.
What are the key properties of (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 764.56 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171773913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).