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

C26H20Cl2N4O2 — CID 58614736

IUPAC2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide
SMILESCc1cccc(CNC(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)n1
InChIInChI=1S/C26H20Cl2N4O2/c1-16-5-4-6-19(31-16)15-30-25(33)17-8-10-20(23(28)13-17)26(34)32-18-9-11-22(27)21(14-18)24-7-2-3-12-29-24/h2-14H,15H2,1H3,(H,30,33)(H,32,34)
InChIKeyISRXSTJBTGHJBB-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.94
Rot. Bonds6

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

2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide (PubChem CID 58614736) has the molecular formula C26H20Cl2N4O2 and a molecular weight of 491.38 g/mol. Its IUPAC name is 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide
PubChem CID58614736
Molecular FormulaC26H20Cl2N4O2
Molecular Weight491.38 g/mol
Exact Mass490.10
IUPAC Name2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide
SMILESCc1cccc(CNC(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)n1
InChIInChI=1S/C26H20Cl2N4O2/c1-16-5-4-6-19(31-16)15-30-25(33)17-8-10-20(23(28)13-17)26(34)32-18-9-11-22(27)21(14-18)24-7-2-3-12-29-24/h2-14H,15H2,1H3,(H,30,33)(H,32,34)
InChIKeyISRXSTJBTGHJBB-UHFFFAOYSA-N
XLogP5.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide (CID 58614736) is 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide is Cc1cccc(CNC(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide?
The InChIKey is ISRXSTJBTGHJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O2/c1-16-5-4-6-19(31-16)15-30-25(33)17-8-10-20(23(28)13-17)26(34)32-18-9-11-22(27)21(14-18)24-7-2-3-12-29-24/h2-14H,15H2,1H3,(H,30,33)(H,32,34).
What are the key properties of 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide?
2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide has a molecular weight of 491.38 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58614736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).