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

C27H31BrF3N7O6 — CID 175680890

IUPAC(4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)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-])CC2C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C27H31BrF3N7O6/c1-14-10-36(11-15(2)44-14)26(41)20-5-17(28)6-21(38(42)43)23(20)35-19-7-22(24(39)34-13-27(29,30)31)37(12-19)25(40)16-4-18(32-3)9-33-8-16/h4-6,8-9,14-15,19,22,32,35H,7,10-13H2,1-3H3,(H,34,39)/t14-,15+,19-,22?/m1/s1
InChIKeyILIXLQAUIOBUEN-BZIUPJGESA-N
MW686.49 g/mol
LogP3.42
Rot. Bonds8

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

(4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 175680890) has the molecular formula C27H31BrF3N7O6 and a molecular weight of 686.49 g/mol. Its IUPAC name is (4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID175680890
Molecular FormulaC27H31BrF3N7O6
Molecular Weight686.49 g/mol
Exact Mass685.15
IUPAC Name(4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)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-])CC2C(=O)NCC(F)(F)F)c1
InChIInChI=1S/C27H31BrF3N7O6/c1-14-10-36(11-15(2)44-14)26(41)20-5-17(28)6-21(38(42)43)23(20)35-19-7-22(24(39)34-13-27(29,30)31)37(12-19)25(40)16-4-18(32-3)9-33-8-16/h4-6,8-9,14-15,19,22,32,35H,7,10-13H2,1-3H3,(H,34,39)/t14-,15+,19-,22?/m1/s1
InChIKeyILIXLQAUIOBUEN-BZIUPJGESA-N
XLogP3.42
TPSA159.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 175680890) is (4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)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-])CC2C(=O)NCC(F)(F)F)c1.
What is the InChIKey of (4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is ILIXLQAUIOBUEN-BZIUPJGESA-N. The full InChI is InChI=1S/C27H31BrF3N7O6/c1-14-10-36(11-15(2)44-14)26(41)20-5-17(28)6-21(38(42)43)23(20)35-19-7-22(24(39)34-13-27(29,30)31)37(12-19)25(40)16-4-18(32-3)9-33-8-16/h4-6,8-9,14-15,19,22,32,35H,7,10-13H2,1-3H3,(H,34,39)/t14-,15+,19-,22?/m1/s1.
What are the key properties of (4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 686.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 175680890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).