2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C21H23ClFN3O2 — CID 34719019

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CN(Cc1c(F)cccc1Cl)C1CC1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H23ClFN3O2/c22-17-4-3-5-18(23)16(17)12-26(15-6-7-15)13-20(27)14-10-19(24-11-14)21(28)25-8-1-2-9-25/h3-5,10-11,15,24H,1-2,6-9,12-13H2
InChIKeyVWGPVWAFYJIBDW-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.89
Rot. Bonds7

About 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone

2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 34719019) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID34719019
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESO=C(CN(Cc1c(F)cccc1Cl)C1CC1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C21H23ClFN3O2/c22-17-4-3-5-18(23)16(17)12-26(15-6-7-15)13-20(27)14-10-19(24-11-14)21(28)25-8-1-2-9-25/h3-5,10-11,15,24H,1-2,6-9,12-13H2
InChIKeyVWGPVWAFYJIBDW-UHFFFAOYSA-N
XLogP3.89
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 34719019) is 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is O=C(CN(Cc1c(F)cccc1Cl)C1CC1)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is VWGPVWAFYJIBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c22-17-4-3-5-18(23)16(17)12-26(15-6-7-15)13-20(27)14-10-19(24-11-14)21(28)25-8-1-2-9-25/h3-5,10-11,15,24H,1-2,6-9,12-13H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 403.89 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 34719019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).