ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H18FN3O4 — CID 959512

IUPACethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2F)c1C
InChIInChI=1S/C17H18FN3O4/c1-4-25-17(24)13-9(2)14(19-10(13)3)16(23)21-20-15(22)11-7-5-6-8-12(11)18/h5-8,19H,4H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyKMNYMUOAWSLRGD-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.02
Rot. Bonds4

About ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 959512) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID959512
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Nameethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2F)c1C
InChIInChI=1S/C17H18FN3O4/c1-4-25-17(24)13-9(2)14(19-10(13)3)16(23)21-20-15(22)11-7-5-6-8-12(11)18/h5-8,19H,4H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyKMNYMUOAWSLRGD-UHFFFAOYSA-N
XLogP2.02
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 959512) is ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2F)c1C.
What is the InChIKey of ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KMNYMUOAWSLRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-4-25-17(24)13-9(2)14(19-10(13)3)16(23)21-20-15(22)11-7-5-6-8-12(11)18/h5-8,19H,4H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 347.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2-fluorobenzoyl)amino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 959512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).