N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide

C13H13ClFN3O — CID 118970234

IUPACN-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
SMILESNCCNC(=O)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1
InChIInChI=1S/C13H13ClFN3O/c14-9-2-1-8(7-10(9)15)11-3-4-12(18-11)13(19)17-6-5-16/h1-4,7,18H,5-6,16H2,(H,17,19)
InChIKeyCCVYCNAAAAVKEN-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.16
Rot. Bonds4

About N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide

N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide (PubChem CID 118970234) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
PubChem CID118970234
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC NameN-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
SMILESNCCNC(=O)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1
InChIInChI=1S/C13H13ClFN3O/c14-9-2-1-8(7-10(9)15)11-3-4-12(18-11)13(19)17-6-5-16/h1-4,7,18H,5-6,16H2,(H,17,19)
InChIKeyCCVYCNAAAAVKEN-UHFFFAOYSA-N
XLogP2.16
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide (CID 118970234) is N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide is NCCNC(=O)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1.
What is the InChIKey of N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is CCVYCNAAAAVKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c14-9-2-1-8(7-10(9)15)11-3-4-12(18-11)13(19)17-6-5-16/h1-4,7,18H,5-6,16H2,(H,17,19).
What are the key properties of N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide?
N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 281.72 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118970234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).