(4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone

C20H21BrN4O2 — CID 87054275

IUPAC(4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone
SMILESCOCCn1c(C2CCN(C(=O)c3ccc(Br)cc3)C2)nc2cccnc21
InChIInChI=1S/C20H21BrN4O2/c1-27-12-11-25-18(23-17-3-2-9-22-19(17)25)15-8-10-24(13-15)20(26)14-4-6-16(21)7-5-14/h2-7,9,15H,8,10-13H2,1H3
InChIKeyKSYGXDFBHQCPNJ-UHFFFAOYSA-N
MW429.32 g/mol
LogP3.47
Rot. Bonds5

About (4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone

(4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 87054275) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is (4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone
PubChem CID87054275
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name(4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone
SMILESCOCCn1c(C2CCN(C(=O)c3ccc(Br)cc3)C2)nc2cccnc21
InChIInChI=1S/C20H21BrN4O2/c1-27-12-11-25-18(23-17-3-2-9-22-19(17)25)15-8-10-24(13-15)20(26)14-4-6-16(21)7-5-14/h2-7,9,15H,8,10-13H2,1H3
InChIKeyKSYGXDFBHQCPNJ-UHFFFAOYSA-N
XLogP3.47
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone (CID 87054275) is (4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone is COCCn1c(C2CCN(C(=O)c3ccc(Br)cc3)C2)nc2cccnc21.
What is the InChIKey of (4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is KSYGXDFBHQCPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-27-12-11-25-18(23-17-3-2-9-22-19(17)25)15-8-10-24(13-15)20(26)14-4-6-16(21)7-5-14/h2-7,9,15H,8,10-13H2,1H3.
What are the key properties of (4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone?
(4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 429.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87054275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).