(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

C18H20BrClF2N4O3 — CID 155055225

IUPAC(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESC=NN(C)/C(Cl)=C(\Br)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1cccc(F)c1OC(C)F
InChIInChI=1S/C18H20BrClF2N4O3/c1-9(21)29-15-11(22)6-5-7-12(15)24-17(27)13-10(8-25(3)18(13)28)14(19)16(20)26(4)23-2/h5-7,9-10,13H,2,8H2,1,3-4H3,(H,24,27)/b16-14-/t9?,10-,13-/m0/s1
InChIKeyBTYPXCHTOWTADQ-HIALYVCUSA-N
MW493.74 g/mol
LogP3.51
Rot. Bonds7

About (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 155055225) has the molecular formula C18H20BrClF2N4O3 and a molecular weight of 493.74 g/mol. Its IUPAC name is (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID155055225
Molecular FormulaC18H20BrClF2N4O3
Molecular Weight493.74 g/mol
Exact Mass492.04
IUPAC Name(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESC=NN(C)/C(Cl)=C(\Br)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1cccc(F)c1OC(C)F
InChIInChI=1S/C18H20BrClF2N4O3/c1-9(21)29-15-11(22)6-5-7-12(15)24-17(27)13-10(8-25(3)18(13)28)14(19)16(20)26(4)23-2/h5-7,9-10,13H,2,8H2,1,3-4H3,(H,24,27)/b16-14-/t9?,10-,13-/m0/s1
InChIKeyBTYPXCHTOWTADQ-HIALYVCUSA-N
XLogP3.51
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.74
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 155055225) is (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is C=NN(C)/C(Cl)=C(\Br)[C@H]1CN(C)C(=O)[C@@H]1C(=O)Nc1cccc(F)c1OC(C)F.
What is the InChIKey of (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is BTYPXCHTOWTADQ-HIALYVCUSA-N. The full InChI is InChI=1S/C18H20BrClF2N4O3/c1-9(21)29-15-11(22)6-5-7-12(15)24-17(27)13-10(8-25(3)18(13)28)14(19)16(20)26(4)23-2/h5-7,9-10,13H,2,8H2,1,3-4H3,(H,24,27)/b16-14-/t9?,10-,13-/m0/s1.
What are the key properties of (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 493.74 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(E)-1-bromo-2-chloro-2-[methyl-(methylideneamino)amino]ethenyl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 155055225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).