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

C19H22FN5O4 — CID 68545857

IUPAC4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1ccc(CO)nc1)Nc1cccc(CN2CCN(C(=O)O)CC2)c1F
InChIInChI=1S/C19H22FN5O4/c20-17-13(11-24-6-8-25(9-7-24)19(28)29)2-1-3-16(17)23-18(27)22-14-4-5-15(12-26)21-10-14/h1-5,10,26H,6-9,11-12H2,(H,28,29)(H2,22,23,27)
InChIKeyKWFAPFLIPZDQDE-UHFFFAOYSA-N
MW403.41 g/mol
LogP2.15
Rot. Bonds5

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

4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 68545857) has the molecular formula C19H22FN5O4 and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID68545857
Molecular FormulaC19H22FN5O4
Molecular Weight403.41 g/mol
Exact Mass403.17
IUPAC Name4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1ccc(CO)nc1)Nc1cccc(CN2CCN(C(=O)O)CC2)c1F
InChIInChI=1S/C19H22FN5O4/c20-17-13(11-24-6-8-25(9-7-24)19(28)29)2-1-3-16(17)23-18(27)22-14-4-5-15(12-26)21-10-14/h1-5,10,26H,6-9,11-12H2,(H,28,29)(H2,22,23,27)
InChIKeyKWFAPFLIPZDQDE-UHFFFAOYSA-N
XLogP2.15
TPSA118.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid (CID 68545857) is 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid is O=C(Nc1ccc(CO)nc1)Nc1cccc(CN2CCN(C(=O)O)CC2)c1F.
What is the InChIKey of 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is KWFAPFLIPZDQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4/c20-17-13(11-24-6-8-25(9-7-24)19(28)29)2-1-3-16(17)23-18(27)22-14-4-5-15(12-26)21-10-14/h1-5,10,26H,6-9,11-12H2,(H,28,29)(H2,22,23,27).
What are the key properties of 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid?
4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 403.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-3-[[6-(hydroxymethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68545857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).