[4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone

C17H18BrN3O — CID 109203773

IUPAC[4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Br)ccc1Nc1ccnc(C(=O)N2CCCC2)c1
InChIInChI=1S/C17H18BrN3O/c1-12-10-13(18)4-5-15(12)20-14-6-7-19-16(11-14)17(22)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyHYLZSABGJSUSQZ-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.13
Rot. Bonds3

About [4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone

[4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 109203773) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is [4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID109203773
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC Name[4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Br)ccc1Nc1ccnc(C(=O)N2CCCC2)c1
InChIInChI=1S/C17H18BrN3O/c1-12-10-13(18)4-5-15(12)20-14-6-7-19-16(11-14)17(22)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyHYLZSABGJSUSQZ-UHFFFAOYSA-N
XLogP4.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,4-dimethylanilino)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109205152
[2-(4-bromo-2-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321880
[4-(2-chloroanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203723
azepan-1-yl-[4-(2,4-difluoroanilino)-2-pyridinyl]methanone
CID 109218613
azetidin-1-yl-(4-bromo-2-pyridinyl)methanone
CID 53484535
[4-(3-bromoanilino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208197
[4-(2-ethoxyanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203739
[4-(2-ethoxyanilino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204483
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2,4-dimethylanilino)-2-pyridinyl]methanone
CID 109213782
azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone
CID 109218552
methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109218594
piperidin-1-yl-[4-(quinolin-8-ylamino)-2-pyridinyl]methanone
CID 109204521

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone (CID 109203773) is [4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone is Cc1cc(Br)ccc1Nc1ccnc(C(=O)N2CCCC2)c1.
What is the InChIKey of [4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is HYLZSABGJSUSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c1-12-10-13(18)4-5-15(12)20-14-6-7-19-16(11-14)17(22)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,20).
What are the key properties of [4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone?
[4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 360.26 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-2-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109203773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).