[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone

C16H16BrN3O — CID 109225656

IUPAC[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cncc(Nc2cccc(Br)c2)c1)N1CCCC1
InChIInChI=1S/C16H16BrN3O/c17-13-4-3-5-14(9-13)19-15-8-12(10-18-11-15)16(21)20-6-1-2-7-20/h3-5,8-11,19H,1-2,6-7H2
InChIKeyHFWKTDAHGMIQNY-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.82
Rot. Bonds3

About [5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone

[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 109225656) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is [5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID109225656
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cncc(Nc2cccc(Br)c2)c1)N1CCCC1
InChIInChI=1S/C16H16BrN3O/c17-13-4-3-5-14(9-13)19-15-8-12(10-18-11-15)16(21)20-6-1-2-7-20/h3-5,8-11,19H,1-2,6-7H2
InChIKeyHFWKTDAHGMIQNY-UHFFFAOYSA-N
XLogP3.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(3-bromoanilino)-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109230538
pyrrolidin-1-yl-[5-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109225633
azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
CID 109264922
[5-(3,4-dichloroanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226426
[5-(3,4-difluoroanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225687
N-[4-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]amino]phenyl]acetamide
CID 109225638
[5-(3-chloro-4-methylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225614
[5-(4-methoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226378
[5-(2-methylanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226338
4-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109241313
2-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109225681
4-[5-(4-bromoanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230813

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 109225656) is [5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1cncc(Nc2cccc(Br)c2)c1)N1CCCC1.
What is the InChIKey of [5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is HFWKTDAHGMIQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c17-13-4-3-5-14(9-13)19-15-8-12(10-18-11-15)16(21)20-6-1-2-7-20/h3-5,8-11,19H,1-2,6-7H2.
What are the key properties of [5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 346.23 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109225656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).