N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C19H18BrN5O3 — CID 55976892

IUPACN-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1cn2cc(Br)ccc2n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18BrN5O3/c20-14-4-6-18-22-15(12-24(18)11-14)10-21-19(26)13-3-5-16(17(9-13)25(27)28)23-7-1-2-8-23/h3-6,9,11-12H,1-2,7-8,10H2,(H,21,26)
InChIKeyAQHCBVQTRAVVAT-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.54
Rot. Bonds5

About N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 55976892) has the molecular formula C19H18BrN5O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID55976892
Molecular FormulaC19H18BrN5O3
Molecular Weight444.29 g/mol
Exact Mass443.06
IUPAC NameN-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1cn2cc(Br)ccc2n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18BrN5O3/c20-14-4-6-18-22-15(12-24(18)11-14)10-21-19(26)13-3-5-16(17(9-13)25(27)28)23-7-1-2-8-23/h3-6,9,11-12H,1-2,7-8,10H2,(H,21,26)
InChIKeyAQHCBVQTRAVVAT-UHFFFAOYSA-N
XLogP3.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
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

4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
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CID 119627218
4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide
CID 133344893
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
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N-(4-bromo-2-iodophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4509791
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CID 51127697
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7921292
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
N-[(2-methoxyphenyl)methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4593862
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 55976892) is N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NCc1cn2cc(Br)ccc2n1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is AQHCBVQTRAVVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3/c20-14-4-6-18-22-15(12-24(18)11-14)10-21-19(26)13-3-5-16(17(9-13)25(27)28)23-7-1-2-8-23/h3-6,9,11-12H,1-2,7-8,10H2,(H,21,26).
What are the key properties of N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 444.29 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55976892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).