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

C22H28FN5O4 — CID 142687523

IUPACmethyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
SMILESCOCC1CN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CCN1C(=O)OC
InChIInChI=1S/C22H28FN5O4/c1-15-7-8-17(11-24-15)25-21(29)26-19-6-4-5-16(20(19)23)12-27-9-10-28(22(30)32-3)18(13-27)14-31-2/h4-8,11,18H,9-10,12-14H2,1-3H3,(H2,25,26,29)
InChIKeyUGWQJBYKCUPBOE-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.07
Rot. Bonds6

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

methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 142687523) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
PubChem CID142687523
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Namemethyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
SMILESCOCC1CN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CCN1C(=O)OC
InChIInChI=1S/C22H28FN5O4/c1-15-7-8-17(11-24-15)25-21(29)26-19-6-4-5-16(20(19)23)12-27-9-10-28(22(30)32-3)18(13-27)14-31-2/h4-8,11,18H,9-10,12-14H2,1-3H3,(H2,25,26,29)
InChIKeyUGWQJBYKCUPBOE-UHFFFAOYSA-N
XLogP3.07
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

1-[2-fluoro-3-[[(3R)-3-(methoxymethyl)-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68548611
1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68550856
(2S)-2-ethoxycarbonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68548929
1-[3-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23642063
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928
1-[2-fluoro-3-[[(3R)-3-methyl-4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68543335
methyl (2R)-4-[[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 90796328
1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 161395646
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate
CID 23641800
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
1-[2-fluoro-5-[[(3S)-3-(methoxymethyl)-4-propylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 91133892

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate (CID 142687523) is methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate is COCC1CN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CCN1C(=O)OC.
What is the InChIKey of methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate?
The InChIKey is UGWQJBYKCUPBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-15-7-8-17(11-24-15)25-21(29)26-19-6-4-5-16(20(19)23)12-27-9-10-28(22(30)32-3)18(13-27)14-31-2/h4-8,11,18H,9-10,12-14H2,1-3H3,(H2,25,26,29).
What are the key properties of methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate?
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 142687523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).