N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C18H19BrClFN4O — CID 86961953

IUPACN-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NCCCc1ccc(Br)cc1F)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C18H19BrClFN4O/c19-13-6-5-12(15(21)10-13)4-3-7-22-17(26)16-14(20)11-23-18(24-16)25-8-1-2-9-25/h5-6,10-11H,1-4,7-9H2,(H,22,26)
InChIKeyJHSIMLDFKOTTSR-UHFFFAOYSA-N
MW441.73 g/mol
LogP3.99
Rot. Bonds6

About N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 86961953) has the molecular formula C18H19BrClFN4O and a molecular weight of 441.73 g/mol. Its IUPAC name is N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID86961953
Molecular FormulaC18H19BrClFN4O
Molecular Weight441.73 g/mol
Exact Mass440.04
IUPAC NameN-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C(NCCCc1ccc(Br)cc1F)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C18H19BrClFN4O/c19-13-6-5-12(15(21)10-13)4-3-7-22-17(26)16-14(20)11-23-18(24-16)25-8-1-2-9-25/h5-6,10-11H,1-4,7-9H2,(H,22,26)
InChIKeyJHSIMLDFKOTTSR-UHFFFAOYSA-N
XLogP3.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-pyrrolidin-1-yl-N-(3-quinolin-8-yloxypropyl)pyrimidine-4-carboxamide
CID 56534638
5-chloro-N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 97011888
5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 75405537
5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 51116278
5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 111446102
5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55736428
5-chloro-N-[2-(2-nitroanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47038390
5-chloro-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47045712
5-chloro-N-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 51964590
5-chloro-N-[2-(N-ethyl-2-methylanilino)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47047386
2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid
CID 84679906
3-amino-N-[3-(4-bromo-2-fluorophenyl)propyl]propanamide;hydrochloride
CID 119327413

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 86961953) is N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is O=C(NCCCc1ccc(Br)cc1F)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is JHSIMLDFKOTTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClFN4O/c19-13-6-5-12(15(21)10-13)4-3-7-22-17(26)16-14(20)11-23-18(24-16)25-8-1-2-9-25/h5-6,10-11H,1-4,7-9H2,(H,22,26).
What are the key properties of N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 441.73 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-fluorophenyl)propyl]-5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 86961953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).