3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

C17H14Cl2FN3O4 — CID 118958980

IUPAC3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)C1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C17H14Cl2FN3O4/c18-10-1-2-11(19)14(20)13(10)15(24)8-5-12(21-6-8)16(25)22-9-3-4-23(7-9)17(26)27/h1-2,5-6,9,21H,3-4,7H2,(H,22,25)(H,26,27)
InChIKeyAVUXFKQDRKJYJJ-UHFFFAOYSA-N
MW414.22 g/mol
LogP3.17
Rot. Bonds4

About 3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 118958980) has the molecular formula C17H14Cl2FN3O4 and a molecular weight of 414.22 g/mol. Its IUPAC name is 3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID118958980
Molecular FormulaC17H14Cl2FN3O4
Molecular Weight414.22 g/mol
Exact Mass413.03
IUPAC Name3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)C1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C17H14Cl2FN3O4/c18-10-1-2-11(19)14(20)13(10)15(24)8-5-12(21-6-8)16(25)22-9-3-4-23(7-9)17(26)27/h1-2,5-6,9,21H,3-4,7H2,(H,22,25)(H,26,27)
InChIKeyAVUXFKQDRKJYJJ-UHFFFAOYSA-N
XLogP3.17
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 118958980) is 3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid is O=C(NC1CCN(C(=O)O)C1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is AVUXFKQDRKJYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3O4/c18-10-1-2-11(19)14(20)13(10)15(24)8-5-12(21-6-8)16(25)22-9-3-4-23(7-9)17(26)27/h1-2,5-6,9,21H,3-4,7H2,(H,22,25)(H,26,27).
What are the key properties of 3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 414.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118958980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).