1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one

C18H19BrN4O — CID 71737213

IUPAC1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one
SMILESCC1(C)C(=O)N(C2CC(Nc3ccc(Br)cn3)C2)c2ncccc21
InChIInChI=1S/C18H19BrN4O/c1-18(2)14-4-3-7-20-16(14)23(17(18)24)13-8-12(9-13)22-15-6-5-11(19)10-21-15/h3-7,10,12-13H,8-9H2,1-2H3,(H,21,22)
InChIKeyAJRBCWXIXHAWNO-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.51
Rot. Bonds3

About 1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one

1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one (PubChem CID 71737213) has the molecular formula C18H19BrN4O and a molecular weight of 387.28 g/mol. Its IUPAC name is 1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one
PubChem CID71737213
Molecular FormulaC18H19BrN4O
Molecular Weight387.28 g/mol
Exact Mass386.07
IUPAC Name1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one
SMILESCC1(C)C(=O)N(C2CC(Nc3ccc(Br)cn3)C2)c2ncccc21
InChIInChI=1S/C18H19BrN4O/c1-18(2)14-4-3-7-20-16(14)23(17(18)24)13-8-12(9-13)22-15-6-5-11(19)10-21-15/h3-7,10,12-13H,8-9H2,1-2H3,(H,21,22)
InChIKeyAJRBCWXIXHAWNO-UHFFFAOYSA-N
XLogP3.51
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one (CID 71737213) is 1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one is CC1(C)C(=O)N(C2CC(Nc3ccc(Br)cn3)C2)c2ncccc21.
What is the InChIKey of 1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one?
The InChIKey is AJRBCWXIXHAWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O/c1-18(2)14-4-3-7-20-16(14)23(17(18)24)13-8-12(9-13)22-15-6-5-11(19)10-21-15/h3-7,10,12-13H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one?
1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one has a molecular weight of 387.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-2-pyridinyl)amino]cyclobutyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 71737213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).