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

C29H29Cl2N7O — CID 171349720

IUPACN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide
SMILESCN(C)CCN(C)c1ccc(C(=O)Nc2cc(-c3ccc4ncn(Cc5c(Cl)cccc5Cl)c4c3)[nH]n2)cc1
InChIInChI=1S/C29H29Cl2N7O/c1-36(2)13-14-37(3)21-10-7-19(8-11-21)29(39)33-28-16-26(34-35-28)20-9-12-25-27(15-20)38(18-32-25)17-22-23(30)5-4-6-24(22)31/h4-12,15-16,18H,13-14,17H2,1-3H3,(H2,33,34,35,39)
InChIKeyIFYBSBMRTYSMPS-UHFFFAOYSA-N
MW562.51 g/mol
LogP6.03
Rot. Bonds9

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

N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide (PubChem CID 171349720) has the molecular formula C29H29Cl2N7O and a molecular weight of 562.51 g/mol. Its IUPAC name is N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide.

Molecular Properties

Compound NameN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide
PubChem CID171349720
Molecular FormulaC29H29Cl2N7O
Molecular Weight562.51 g/mol
Exact Mass561.18
IUPAC NameN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide
SMILESCN(C)CCN(C)c1ccc(C(=O)Nc2cc(-c3ccc4ncn(Cc5c(Cl)cccc5Cl)c4c3)[nH]n2)cc1
InChIInChI=1S/C29H29Cl2N7O/c1-36(2)13-14-37(3)21-10-7-19(8-11-21)29(39)33-28-16-26(34-35-28)20-9-12-25-27(15-20)38(18-32-25)17-22-23(30)5-4-6-24(22)31/h4-12,15-16,18H,13-14,17H2,1-3H3,(H2,33,34,35,39)
InChIKeyIFYBSBMRTYSMPS-UHFFFAOYSA-N
XLogP6.03
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 56.03
H-Bond Donors ≤ 52
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)ethyl-methylamino]benzamide?
The IUPAC name of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide (CID 171349720) is N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide.
What is the SMILES notation for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide?
The canonical SMILES for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide is CN(C)CCN(C)c1ccc(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)ethyl-methylamino]benzamide?
The InChIKey is IFYBSBMRTYSMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N7O/c1-36(2)13-14-37(3)21-10-7-19(8-11-21)29(39)33-28-16-26(34-35-28)20-9-12-25-27(15-20)38(18-32-25)17-22-23(30)5-4-6-24(22)31/h4-12,15-16,18H,13-14,17H2,1-3H3,(H2,33,34,35,39).
What are the key properties of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide?
N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide has a molecular weight of 562.51 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 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)ethyl-methylamino]benzamide is sourced from PubChem (CID 171349720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).