1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide

C25H19ClN4O3 — CID 58614809

IUPAC1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide
SMILESCOc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)cc2)cn1
InChIInChI=1S/C25H19ClN4O3/c1-33-23-12-10-19(15-28-23)30-25(32)17-7-5-16(6-8-17)24(31)29-18-9-11-21(26)20(14-18)22-4-2-3-13-27-22/h2-15H,1H3,(H,29,31)(H,30,32)
InChIKeyYXFFSVFRUKFWPH-UHFFFAOYSA-N
MW458.91 g/mol
LogP5.31
Rot. Bonds6

About 1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide

1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide (PubChem CID 58614809) has the molecular formula C25H19ClN4O3 and a molecular weight of 458.91 g/mol. Its IUPAC name is 1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide
PubChem CID58614809
Molecular FormulaC25H19ClN4O3
Molecular Weight458.91 g/mol
Exact Mass458.11
IUPAC Name1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide
SMILESCOc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)cc2)cn1
InChIInChI=1S/C25H19ClN4O3/c1-33-23-12-10-19(15-28-23)30-25(32)17-7-5-16(6-8-17)24(31)29-18-9-11-21(26)20(14-18)22-4-2-3-13-27-22/h2-15H,1H3,(H,29,31)(H,30,32)
InChIKeyYXFFSVFRUKFWPH-UHFFFAOYSA-N
XLogP5.31
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide (CID 58614809) is 1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide is COc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)cc2)cn1.
What is the InChIKey of 1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide?
The InChIKey is YXFFSVFRUKFWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O3/c1-33-23-12-10-19(15-28-23)30-25(32)17-7-5-16(6-8-17)24(31)29-18-9-11-21(26)20(14-18)22-4-2-3-13-27-22/h2-15H,1H3,(H,29,31)(H,30,32).
What are the key properties of 1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide?
1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide has a molecular weight of 458.91 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(6-methoxy-3-pyridinyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 58614809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).