4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide

C25H19ClN6O — CID 86580652

IUPAC4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide
SMILESCN(c1ccncc1)c1ncccc1-c1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C25H19ClN6O/c1-32(19-10-13-27-14-11-19)24-20(3-2-12-28-24)23-30-21-9-8-18(15-22(21)31-23)29-25(33)16-4-6-17(26)7-5-16/h2-15H,1H3,(H,29,33)(H,30,31)
InChIKeyIBSFENYYONSALO-UHFFFAOYSA-N
MW454.92 g/mol
LogP5.69
Rot. Bonds5

About 4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide

4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide (PubChem CID 86580652) has the molecular formula C25H19ClN6O and a molecular weight of 454.92 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide
PubChem CID86580652
Molecular FormulaC25H19ClN6O
Molecular Weight454.92 g/mol
Exact Mass454.13
IUPAC Name4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide
SMILESCN(c1ccncc1)c1ncccc1-c1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C25H19ClN6O/c1-32(19-10-13-27-14-11-19)24-20(3-2-12-28-24)23-30-21-9-8-18(15-22(21)31-23)29-25(33)16-4-6-17(26)7-5-16/h2-15H,1H3,(H,29,33)(H,30,31)
InChIKeyIBSFENYYONSALO-UHFFFAOYSA-N
XLogP5.69
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide (CID 86580652) is 4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide is CN(c1ccncc1)c1ncccc1-c1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2[nH]1.
What is the InChIKey of 4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide?
The InChIKey is IBSFENYYONSALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O/c1-32(19-10-13-27-14-11-19)24-20(3-2-12-28-24)23-30-21-9-8-18(15-22(21)31-23)29-25(33)16-4-6-17(26)7-5-16/h2-15H,1H3,(H,29,33)(H,30,31).
What are the key properties of 4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide?
4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide has a molecular weight of 454.92 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[2-[methyl(pyridin-4-yl)amino]-3-pyridinyl]-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 86580652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).