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

C31H32BrF3N8O6 — CID 171773911

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)-4-pyridinyl]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)Nc2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H32BrF3N8O6/c1-16-13-41(14-17(2)49-16)30(46)23-7-19(32)8-24(43(47)48)27(23)39-22-9-25(28(44)40-20-4-5-38-26(10-20)31(33,34)35)42(15-22)29(45)18-6-21(36-3)12-37-11-18/h4-8,10-12,16-17,22,25,36,39H,9,13-15H2,1-3H3,(H,38,40,44)/t16-,17+,22-,25+/m1/s1
InChIKeyUPVYFUDQNJVGIH-RJEOUOSRSA-N
MW749.54 g/mol
LogP4.79
Rot. Bonds8

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)-4-pyridinyl]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)-4-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 171773911) has the molecular formula C31H32BrF3N8O6 and a molecular weight of 749.54 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)-4-pyridinyl]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)-4-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID171773911
Molecular FormulaC31H32BrF3N8O6
Molecular Weight749.54 g/mol
Exact Mass748.16
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)-4-pyridinyl]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)Nc2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H32BrF3N8O6/c1-16-13-41(14-17(2)49-16)30(46)23-7-19(32)8-24(43(47)48)27(23)39-22-9-25(28(44)40-20-4-5-38-26(10-20)31(33,34)35)42(15-22)29(45)18-6-21(36-3)12-37-11-18/h4-8,10-12,16-17,22,25,36,39H,9,13-15H2,1-3H3,(H,38,40,44)/t16-,17+,22-,25+/m1/s1
InChIKeyUPVYFUDQNJVGIH-RJEOUOSRSA-N
XLogP4.79
TPSA171.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.54
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

US20250042889, Example 28
CID 167506018
US20250042889, Example 436
CID 167506029
US20250042889, Example 453-P1
CID 171773906
US20250042889, Example 23
CID 171773907
US20250042889, Example 450
CID 171773913
US20250042889, Example 32
CID 171773915
US20250042889, Example 337
CID 171773916
US20250042889, Example 36
CID 171773920
US20250042889, Example 368
CID 171851710
US20250042889, Example 22
CID 175680579
US20250042889, Example 37
CID 175680583
US20250042889, Example 55
CID 175680597

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)-4-pyridinyl]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)-4-pyridinyl]pyrrolidine-2-carboxamide (CID 171773911) 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)-4-pyridinyl]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)-4-pyridinyl]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)-4-pyridinyl]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)Nc2ccnc(C(F)(F)F)c2)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)-4-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is UPVYFUDQNJVGIH-RJEOUOSRSA-N. The full InChI is InChI=1S/C31H32BrF3N8O6/c1-16-13-41(14-17(2)49-16)30(46)23-7-19(32)8-24(43(47)48)27(23)39-22-9-25(28(44)40-20-4-5-38-26(10-20)31(33,34)35)42(15-22)29(45)18-6-21(36-3)12-37-11-18/h4-8,10-12,16-17,22,25,36,39H,9,13-15H2,1-3H3,(H,38,40,44)/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)-4-pyridinyl]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)-4-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 749.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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)-4-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171773911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).