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

C20H24FN5O4 — CID 66676492

IUPACmethyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(CO)nc3)c2F)CC1
InChIInChI=1S/C20H24FN5O4/c1-30-20(29)26-9-7-25(8-10-26)12-14-3-2-4-17(18(14)21)24-19(28)23-15-5-6-16(13-27)22-11-15/h2-6,11,27H,7-10,12-13H2,1H3,(H2,23,24,28)
InChIKeyIJWFDKIMAJWWBZ-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.24
Rot. Bonds5

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

methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 66676492) has the molecular formula C20H24FN5O4 and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID66676492
Molecular FormulaC20H24FN5O4
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Namemethyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(CO)nc3)c2F)CC1
InChIInChI=1S/C20H24FN5O4/c1-30-20(29)26-9-7-25(8-10-26)12-14-3-2-4-17(18(14)21)24-19(28)23-15-5-6-16(13-27)22-11-15/h2-6,11,27H,7-10,12-13H2,1H3,(H2,23,24,28)
InChIKeyIJWFDKIMAJWWBZ-UHFFFAOYSA-N
XLogP2.24
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (CID 66676492) is methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(CO)nc3)c2F)CC1.
What is the InChIKey of methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is IJWFDKIMAJWWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O4/c1-30-20(29)26-9-7-25(8-10-26)12-14-3-2-4-17(18(14)21)24-19(28)23-15-5-6-16(13-27)22-11-15/h2-6,11,27H,7-10,12-13H2,1H3,(H2,23,24,28).
What are the key properties of methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 417.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66676492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).