(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid

C21H26FN5O4 — CID 68548928

IUPAC(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
SMILESCOC[C@@H]1CN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CCN1C(=O)O
InChIInChI=1S/C21H26FN5O4/c1-14-3-5-16(10-23-14)24-20(28)25-19-9-15(4-6-18(19)22)11-26-7-8-27(21(29)30)17(12-26)13-31-2/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H,29,30)(H2,24,25,28)/t17-/m0/s1
InChIKeyPKCVXHQOVPHIQU-KRWDZBQOSA-N
MW431.47 g/mol
LogP2.98
Rot. Bonds6

About (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid

(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid (PubChem CID 68548928) has the molecular formula C21H26FN5O4 and a molecular weight of 431.47 g/mol. Its IUPAC name is (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
PubChem CID68548928
Molecular FormulaC21H26FN5O4
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
SMILESCOC[C@@H]1CN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CCN1C(=O)O
InChIInChI=1S/C21H26FN5O4/c1-14-3-5-16(10-23-14)24-20(28)25-19-9-15(4-6-18(19)22)11-26-7-8-27(21(29)30)17(12-26)13-31-2/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H,29,30)(H2,24,25,28)/t17-/m0/s1
InChIKeyPKCVXHQOVPHIQU-KRWDZBQOSA-N
XLogP2.98
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[2-fluoro-5-[[(3S)-3-(methoxymethyl)-4-propylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 91133892
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 56839286
1-[2-fluoro-5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676675
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 66677156
2-ethoxy-N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]acetamide
CID 56839287
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-N-methylpropanamide
CID 56839493
N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
1-[2-fluoro-3-[[(3R)-3-(methoxymethyl)-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68548611
1-[5-[[(3S,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676872
methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11589447
1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68550856

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid (CID 68548928) is (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid is COC[C@@H]1CN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid?
The InChIKey is PKCVXHQOVPHIQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FN5O4/c1-14-3-5-16(10-23-14)24-20(28)25-19-9-15(4-6-18(19)22)11-26-7-8-27(21(29)30)17(12-26)13-31-2/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H,29,30)(H2,24,25,28)/t17-/m0/s1.
What are the key properties of (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid?
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68548928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).