N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide

C28H27Cl2N7O — CID 171350140

IUPACN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide
SMILESCN(C)CCNc1ccc(C(=O)Nc2cc(-c3ccc4ncn(Cc5c(Cl)cccc5Cl)c4c3)[nH]n2)cc1
InChIInChI=1S/C28H27Cl2N7O/c1-36(2)13-12-31-20-9-6-18(7-10-20)28(38)33-27-15-25(34-35-27)19-8-11-24-26(14-19)37(17-32-24)16-21-22(29)4-3-5-23(21)30/h3-11,14-15,17,31H,12-13,16H2,1-2H3,(H2,33,34,35,38)
InChIKeyJRQYQLNSUNATQV-UHFFFAOYSA-N
MW548.48 g/mol
LogP6.01
Rot. Bonds9

About N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide

N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide (PubChem CID 171350140) has the molecular formula C28H27Cl2N7O and a molecular weight of 548.48 g/mol. Its IUPAC name is N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide.

Molecular Properties

Compound NameN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide
PubChem CID171350140
Molecular FormulaC28H27Cl2N7O
Molecular Weight548.48 g/mol
Exact Mass547.17
IUPAC NameN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide
SMILESCN(C)CCNc1ccc(C(=O)Nc2cc(-c3ccc4ncn(Cc5c(Cl)cccc5Cl)c4c3)[nH]n2)cc1
InChIInChI=1S/C28H27Cl2N7O/c1-36(2)13-12-31-20-9-6-18(7-10-20)28(38)33-27-15-25(34-35-27)19-8-11-24-26(14-19)37(17-32-24)16-21-22(29)4-3-5-23(21)30/h3-11,14-15,17,31H,12-13,16H2,1-2H3,(H2,33,34,35,38)
InChIKeyJRQYQLNSUNATQV-UHFFFAOYSA-N
XLogP6.01
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide?
The IUPAC name of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide (CID 171350140) is N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide.
What is the SMILES notation for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide?
The canonical SMILES for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide is CN(C)CCNc1ccc(C(=O)Nc2cc(-c3ccc4ncn(Cc5c(Cl)cccc5Cl)c4c3)[nH]n2)cc1.
What is the InChIKey of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide?
The InChIKey is JRQYQLNSUNATQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N7O/c1-36(2)13-12-31-20-9-6-18(7-10-20)28(38)33-27-15-25(34-35-27)19-8-11-24-26(14-19)37(17-32-24)16-21-22(29)4-3-5-23(21)30/h3-11,14-15,17,31H,12-13,16H2,1-2H3,(H2,33,34,35,38).
What are the key properties of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide?
N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide has a molecular weight of 548.48 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethylamino]benzamide is sourced from PubChem (CID 171350140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).