[5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H18BrN3O2 — CID 112628646

IUPAC[5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCNc1ncc(Br)cc1C(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C13H18BrN3O2/c1-8(18)9-3-4-17(7-9)13(19)11-5-10(14)6-16-12(11)15-2/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyBCAKKRADMJMDQD-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.73
Rot. Bonds3

About [5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

[5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 112628646) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is [5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID112628646
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name[5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCNc1ncc(Br)cc1C(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C13H18BrN3O2/c1-8(18)9-3-4-17(7-9)13(19)11-5-10(14)6-16-12(11)15-2/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyBCAKKRADMJMDQD-UHFFFAOYSA-N
XLogP1.73
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 112628646) is [5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is CNc1ncc(Br)cc1C(=O)N1CCC(C(C)O)C1.
What is the InChIKey of [5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BCAKKRADMJMDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8(18)9-3-4-17(7-9)13(19)11-5-10(14)6-16-12(11)15-2/h5-6,8-9,18H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of [5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
[5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 328.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112628646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).