[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

C28H32BrF2N7O6 — CID 175680892

IUPAC[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
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)N2CC(F)(F)C2)c1
InChIInChI=1S/C28H32BrF2N7O6/c1-15-10-35(11-16(2)44-15)26(40)21-5-18(29)6-22(38(42)43)24(21)34-20-7-23(27(41)36-13-28(30,31)14-36)37(12-20)25(39)17-4-19(32-3)9-33-8-17/h4-6,8-9,15-16,20,23,32,34H,7,10-14H2,1-3H3/t15-,16+,20-,23+/m1/s1
InChIKeyTWVQYHWZHQIMMJ-WSBRVHRESA-N
MW680.51 g/mol
LogP3.22
Rot. Bonds7

About [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 175680892) has the molecular formula C28H32BrF2N7O6 and a molecular weight of 680.51 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]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.

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]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID175680892
Molecular FormulaC28H32BrF2N7O6
Molecular Weight680.51 g/mol
Exact Mass679.16
IUPAC Name[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
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)N2CC(F)(F)C2)c1
InChIInChI=1S/C28H32BrF2N7O6/c1-15-10-35(11-16(2)44-15)26(40)21-5-18(29)6-22(38(42)43)24(21)34-20-7-23(27(41)36-13-28(30,31)14-36)37(12-20)25(39)17-4-19(32-3)9-33-8-17/h4-6,8-9,15-16,20,23,32,34H,7,10-14H2,1-3H3/t15-,16+,20-,23+/m1/s1
InChIKeyTWVQYHWZHQIMMJ-WSBRVHRESA-N
XLogP3.22
TPSA150.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
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 [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone with MolForge

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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]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
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]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 175680892) is [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.
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]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
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]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone 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)N2CC(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]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is TWVQYHWZHQIMMJ-WSBRVHRESA-N. The full InChI is InChI=1S/C28H32BrF2N7O6/c1-15-10-35(11-16(2)44-15)26(40)21-5-18(29)6-22(38(42)43)24(21)34-20-7-23(27(41)36-13-28(30,31)14-36)37(12-20)25(39)17-4-19(32-3)9-33-8-17/h4-6,8-9,15-16,20,23,32,34H,7,10-14H2,1-3H3/t15-,16+,20-,23+/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]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 680.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]pyrrolidin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 175680892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).