3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide

C23H21N5O4 — CID 60617220

IUPAC3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ccccn2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21N5O4/c29-22(17-9-10-19(20(15-17)28(31)32)27-12-3-4-13-27)25-18-7-5-6-16(14-18)23(30)26-21-8-1-2-11-24-21/h1-2,5-11,14-15H,3-4,12-13H2,(H,25,29)(H,24,26,30)
InChIKeyAGEVOSKKOKPFKS-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.09
Rot. Bonds6

About 3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide

3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 60617220) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID60617220
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ccccn2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H21N5O4/c29-22(17-9-10-19(20(15-17)28(31)32)27-12-3-4-13-27)25-18-7-5-6-16(14-18)23(30)26-21-8-1-2-11-24-21/h1-2,5-11,14-15H,3-4,12-13H2,(H,25,29)(H,24,26,30)
InChIKeyAGEVOSKKOKPFKS-UHFFFAOYSA-N
XLogP4.09
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 108748413
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 23098632
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 3431064
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
3-nitro-N-(6-oxo-1H-pyridazin-3-yl)-4-pyrrolidin-1-ylbenzamide
CID 122145941
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
N-(2-bromophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3618267

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide (CID 60617220) is 3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide is O=C(Nc1cccc(C(=O)Nc2ccccn2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is AGEVOSKKOKPFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c29-22(17-9-10-19(20(15-17)28(31)32)27-12-3-4-13-27)25-18-7-5-6-16(14-18)23(30)26-21-8-1-2-11-24-21/h1-2,5-11,14-15H,3-4,12-13H2,(H,25,29)(H,24,26,30).
What are the key properties of 3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 431.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 60617220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).