1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile

C20H13BrCl2N4O — CID 18321947

IUPAC1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile
SMILESCc1nc2c(OCc3c(Cl)ccc(-n4cccc4C#N)c3Cl)cccn2c1Br
InChIInChI=1S/C20H13BrCl2N4O/c1-12-19(21)27-9-3-5-17(20(27)25-12)28-11-14-15(22)6-7-16(18(14)23)26-8-2-4-13(26)10-24/h2-9H,11H2,1H3
InChIKeyUZICFVZYRNVIJZ-UHFFFAOYSA-N
MW476.16 g/mol
LogP5.95
Rot. Bonds4

About 1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile

1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile (PubChem CID 18321947) has the molecular formula C20H13BrCl2N4O and a molecular weight of 476.16 g/mol. Its IUPAC name is 1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile
PubChem CID18321947
Molecular FormulaC20H13BrCl2N4O
Molecular Weight476.16 g/mol
Exact Mass473.96
IUPAC Name1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile
SMILESCc1nc2c(OCc3c(Cl)ccc(-n4cccc4C#N)c3Cl)cccn2c1Br
InChIInChI=1S/C20H13BrCl2N4O/c1-12-19(21)27-9-3-5-17(20(27)25-12)28-11-14-15(22)6-7-16(18(14)23)26-8-2-4-13(26)10-24/h2-9H,11H2,1H3
InChIKeyUZICFVZYRNVIJZ-UHFFFAOYSA-N
XLogP5.95
TPSA55.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.16
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile (CID 18321947) is 1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile is Cc1nc2c(OCc3c(Cl)ccc(-n4cccc4C#N)c3Cl)cccn2c1Br.
What is the InChIKey of 1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile?
The InChIKey is UZICFVZYRNVIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2N4O/c1-12-19(21)27-9-3-5-17(20(27)25-12)28-11-14-15(22)6-7-16(18(14)23)26-8-2-4-13(26)10-24/h2-9H,11H2,1H3.
What are the key properties of 1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile?
1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile has a molecular weight of 476.16 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 18321947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).