N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide

C21H24ClFN4O3 — CID 24746992

IUPACN-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESCOCCNC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H24ClFN4O3/c1-30-11-8-24-20(28)14-27(16-5-6-18(23)17(22)12-16)21(29)15-4-7-19(25-13-15)26-9-2-3-10-26/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,24,28)
InChIKeyZVEKQHFOXGKJDS-UHFFFAOYSA-N
MW434.90 g/mol
LogP2.88
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide (PubChem CID 24746992) has the molecular formula C21H24ClFN4O3 and a molecular weight of 434.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
PubChem CID24746992
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESCOCCNC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H24ClFN4O3/c1-30-11-8-24-20(28)14-27(16-5-6-18(23)17(22)12-16)21(29)15-4-7-19(25-13-15)26-9-2-3-10-26/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,24,28)
InChIKeyZVEKQHFOXGKJDS-UHFFFAOYSA-N
XLogP2.88
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide (CID 24746992) is N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide is COCCNC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide?
The InChIKey is ZVEKQHFOXGKJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O3/c1-30-11-8-24-20(28)14-27(16-5-6-18(23)17(22)12-16)21(29)15-4-7-19(25-13-15)26-9-2-3-10-26/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,24,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide has a molecular weight of 434.90 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 24746992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).