1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide

C18H16ClN3O3 — CID 177379886

IUPAC1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cccn2-c2cccc(Cl)n2)cc1OC
InChIInChI=1S/C18H16ClN3O3/c1-24-14-9-8-12(11-15(14)25-2)20-18(23)13-5-4-10-22(13)17-7-3-6-16(19)21-17/h3-11H,1-2H3,(H,20,23)
InChIKeyQTYXLRUBFCPHKY-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.80
Rot. Bonds5

About 1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide

1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide (PubChem CID 177379886) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide
PubChem CID177379886
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cccn2-c2cccc(Cl)n2)cc1OC
InChIInChI=1S/C18H16ClN3O3/c1-24-14-9-8-12(11-15(14)25-2)20-18(23)13-5-4-10-22(13)17-7-3-6-16(19)21-17/h3-11H,1-2H3,(H,20,23)
InChIKeyQTYXLRUBFCPHKY-UHFFFAOYSA-N
XLogP3.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide?
The IUPAC name of 1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide (CID 177379886) is 1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide.
What is the SMILES notation for 1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide?
The canonical SMILES for 1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide is COc1ccc(NC(=O)c2cccn2-c2cccc(Cl)n2)cc1OC.
What is the InChIKey of 1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide?
The InChIKey is QTYXLRUBFCPHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-24-14-9-8-12(11-15(14)25-2)20-18(23)13-5-4-10-22(13)17-7-3-6-16(19)21-17/h3-11H,1-2H3,(H,20,23).
What are the key properties of 1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide?
1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-pyridinyl)-N-(3,4-dimethoxyphenyl)pyrrole-2-carboxamide is sourced from PubChem (CID 177379886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).