4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid

C24H32FN5O4 — CID 126481986

IUPAC4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid
SMILESCOCCC1N(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CCN(C(=O)O)C1(C)C
InChIInChI=1S/C24H32FN5O4/c1-16-8-9-18(14-26-16)27-22(31)28-19-7-5-6-17(21(19)25)15-29-11-12-30(23(32)33)24(2,3)20(29)10-13-34-4/h5-9,14,20H,10-13,15H2,1-4H3,(H,32,33)(H2,27,28,31)
InChIKeyUZAUETCTGCTFFZ-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.15
Rot. Bonds7

About 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid

4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid (PubChem CID 126481986) has the molecular formula C24H32FN5O4 and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid
PubChem CID126481986
Molecular FormulaC24H32FN5O4
Molecular Weight473.55 g/mol
Exact Mass473.24
IUPAC Name4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid
SMILESCOCCC1N(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CCN(C(=O)O)C1(C)C
InChIInChI=1S/C24H32FN5O4/c1-16-8-9-18(14-26-16)27-22(31)28-19-7-5-6-17(21(19)25)15-29-11-12-30(23(32)33)24(2,3)20(29)10-13-34-4/h5-9,14,20H,10-13,15H2,1-4H3,(H,32,33)(H2,27,28,31)
InChIKeyUZAUETCTGCTFFZ-UHFFFAOYSA-N
XLogP4.15
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 23725523
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523
(2S)-2-ethoxycarbonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68548929
1-[2-fluoro-3-[[(3R)-3-(methoxymethyl)-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68548611
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68550856
N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
CID 68549478
(3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide
CID 66677136
1-[3-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23642063
benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
CID 90742958
ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate
CID 23641800

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid (CID 126481986) is 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid is COCCC1N(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CCN(C(=O)O)C1(C)C.
What is the InChIKey of 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid?
The InChIKey is UZAUETCTGCTFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O4/c1-16-8-9-18(14-26-16)27-22(31)28-19-7-5-6-17(21(19)25)15-29-11-12-30(23(32)33)24(2,3)20(29)10-13-34-4/h5-9,14,20H,10-13,15H2,1-4H3,(H,32,33)(H2,27,28,31).
What are the key properties of 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid?
4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid has a molecular weight of 473.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-(2-methoxyethyl)-2,2-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 126481986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).