methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate

C20H22FN3O4 — CID 131635996

IUPACmethyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccc(C3CNNC3)c(OC)c2)ccc1F
InChIInChI=1S/C20H22FN3O4/c1-27-18-8-13(4-5-15(18)14-10-23-24-11-14)19(25)22-9-12-3-6-17(21)16(7-12)20(26)28-2/h3-8,14,23-24H,9-11H2,1-2H3,(H,22,25)
InChIKeyOWGVSZJRLXBDLE-UHFFFAOYSA-N
MW387.41 g/mol
LogP1.74
Rot. Bonds6

About methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate

methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate (PubChem CID 131635996) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate
PubChem CID131635996
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Namemethyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)c2ccc(C3CNNC3)c(OC)c2)ccc1F
InChIInChI=1S/C20H22FN3O4/c1-27-18-8-13(4-5-15(18)14-10-23-24-11-14)19(25)22-9-12-3-6-17(21)16(7-12)20(26)28-2/h3-8,14,23-24H,9-11H2,1-2H3,(H,22,25)
InChIKeyOWGVSZJRLXBDLE-UHFFFAOYSA-N
XLogP1.74
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate (CID 131635996) is methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate is COC(=O)c1cc(CNC(=O)c2ccc(C3CNNC3)c(OC)c2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate?
The InChIKey is OWGVSZJRLXBDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-27-18-8-13(4-5-15(18)14-10-23-24-11-14)19(25)22-9-12-3-6-17(21)16(7-12)20(26)28-2/h3-8,14,23-24H,9-11H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate?
methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate has a molecular weight of 387.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[[(3-methoxy-4-pyrazolidin-4-ylbenzoyl)amino]methyl]benzoate is sourced from PubChem (CID 131635996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).