N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide

C20H22F2N6O — CID 155135059

IUPACN-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
SMILES[H]/N=C(/c1cc(NC(=O)c2c(F)cc(NC)c(/C=N/[H])c2F)ccc1N)N1CCCC1
InChIInChI=1S/C20H22F2N6O/c1-26-16-9-14(21)17(18(22)13(16)10-23)20(29)27-11-4-5-15(24)12(8-11)19(25)28-6-2-3-7-28/h4-5,8-10,23,25-26H,2-3,6-7,24H2,1H3,(H,27,29)/b23-10+,25-19-
InChIKeyRTSBXZPJUOJZDK-WIRMMCIHSA-N
MW400.43 g/mol
LogP3.26
Rot. Bonds5

About N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide

N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide (PubChem CID 155135059) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide.

Molecular Properties

Compound NameN-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
PubChem CID155135059
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC NameN-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
SMILES[H]/N=C(/c1cc(NC(=O)c2c(F)cc(NC)c(/C=N/[H])c2F)ccc1N)N1CCCC1
InChIInChI=1S/C20H22F2N6O/c1-26-16-9-14(21)17(18(22)13(16)10-23)20(29)27-11-4-5-15(24)12(8-11)19(25)28-6-2-3-7-28/h4-5,8-10,23,25-26H,2-3,6-7,24H2,1H3,(H,27,29)/b23-10+,25-19-
InChIKeyRTSBXZPJUOJZDK-WIRMMCIHSA-N
XLogP3.26
TPSA118.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The IUPAC name of N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide (CID 155135059) is N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide.
What is the SMILES notation for N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The canonical SMILES for N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide is [H]/N=C(/c1cc(NC(=O)c2c(F)cc(NC)c(/C=N/[H])c2F)ccc1N)N1CCCC1.
What is the InChIKey of N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The InChIKey is RTSBXZPJUOJZDK-WIRMMCIHSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-26-16-9-14(21)17(18(22)13(16)10-23)20(29)27-11-4-5-15(24)12(8-11)19(25)28-6-2-3-7-28/h4-5,8-10,23,25-26H,2-3,6-7,24H2,1H3,(H,27,29)/b23-10+,25-19-.
What are the key properties of N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide has a molecular weight of 400.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide is sourced from PubChem (CID 155135059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).