N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide

C23H23FN4O — CID 133317900

IUPACN-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CNc2c(C#N)cnc3c(C)cc(F)cc23)c1
InChIInChI=1S/C23H23FN4O/c1-4-15(3)28-23(29)17-7-5-6-16(9-17)12-26-22-18(11-25)13-27-21-14(2)8-19(24)10-20(21)22/h5-10,13,15H,4,12H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyIVHCKWPBBACNTK-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.69
Rot. Bonds6

About N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide

N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide (PubChem CID 133317900) has the molecular formula C23H23FN4O and a molecular weight of 390.46 g/mol. Its IUPAC name is N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide
PubChem CID133317900
Molecular FormulaC23H23FN4O
Molecular Weight390.46 g/mol
Exact Mass390.19
IUPAC NameN-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CNc2c(C#N)cnc3c(C)cc(F)cc23)c1
InChIInChI=1S/C23H23FN4O/c1-4-15(3)28-23(29)17-7-5-6-16(9-17)12-26-22-18(11-25)13-27-21-14(2)8-19(24)10-20(21)22/h5-10,13,15H,4,12H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyIVHCKWPBBACNTK-UHFFFAOYSA-N
XLogP4.69
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide with MolForge

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Related Compounds

3-[[(3-cyano-6,8-dimethylquinolin-4-yl)amino]methyl]-N-propylbenzamide
CID 133317629
3-[[(3-cyano-6,8-dimethylquinolin-4-yl)amino]methyl]benzamide
CID 133310236
6-fluoro-8-methyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133319660
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-fluoropyrimidine-2-carboxamide
CID 166272217
4-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 133310255
6-fluoro-4-[(2-hydroxy-2-phenylethyl)amino]-8-methylquinoline-3-carbonitrile
CID 166214969
N-[(2S)-butan-2-yl]-3-[[[(2R,3S)-3-methylpentan-2-yl]amino]methyl]benzamide
CID 97321825
6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
CID 133449212
N-butan-2-yl-3-[[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]methyl]benzamide
CID 55870074
6-fluoro-8-methyl-4-(4-morpholin-4-ylbutylamino)quinoline-3-carbonitrile
CID 133317226
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
6,8-dimethyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133319647

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide (CID 133317900) is N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide is CCC(C)NC(=O)c1cccc(CNc2c(C#N)cnc3c(C)cc(F)cc23)c1.
What is the InChIKey of N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide?
The InChIKey is IVHCKWPBBACNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O/c1-4-15(3)28-23(29)17-7-5-6-16(9-17)12-26-22-18(11-25)13-27-21-14(2)8-19(24)10-20(21)22/h5-10,13,15H,4,12H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide?
N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide has a molecular weight of 390.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]benzamide is sourced from PubChem (CID 133317900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).