N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide

C15H17BrN4O — CID 75598412

IUPACN-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
SMILESN#Cc1cc(Br)ccc1N1CCC(NC(=O)C2CCN2)C1
InChIInChI=1S/C15H17BrN4O/c16-11-1-2-14(10(7-11)8-17)20-6-4-12(9-20)19-15(21)13-3-5-18-13/h1-2,7,12-13,18H,3-6,9H2,(H,19,21)
InChIKeyHASQCHQXCREPGD-UHFFFAOYSA-N
MW349.23 g/mol
LogP1.38
Rot. Bonds3

About N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide

N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide (PubChem CID 75598412) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
PubChem CID75598412
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC NameN-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
SMILESN#Cc1cc(Br)ccc1N1CCC(NC(=O)C2CCN2)C1
InChIInChI=1S/C15H17BrN4O/c16-11-1-2-14(10(7-11)8-17)20-6-4-12(9-20)19-15(21)13-3-5-18-13/h1-2,7,12-13,18H,3-6,9H2,(H,19,21)
InChIKeyHASQCHQXCREPGD-UHFFFAOYSA-N
XLogP1.38
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 88967564
CID 88967564
N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
CID 75598475
N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 77219462
(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 154461815
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
N-[1-(2-cyano-4-thiophen-3-ylphenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 77496241
(2S)-N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 67060649
N-[1-(2-bromophenyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119884405
tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 77496359
1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide
CID 103721853
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
CID 171996131

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide?
The IUPAC name of N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide (CID 75598412) is N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide.
What is the SMILES notation for N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide?
The canonical SMILES for N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide is N#Cc1cc(Br)ccc1N1CCC(NC(=O)C2CCN2)C1.
What is the InChIKey of N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide?
The InChIKey is HASQCHQXCREPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c16-11-1-2-14(10(7-11)8-17)20-6-4-12(9-20)19-15(21)13-3-5-18-13/h1-2,7,12-13,18H,3-6,9H2,(H,19,21).
What are the key properties of N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide?
N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide has a molecular weight of 349.23 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide is sourced from PubChem (CID 75598412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).