4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide

C29H25Cl2N7O — CID 171345877

IUPAC4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide
SMILESO=C(Nc1cc(-c2ccc3ncn(Cc4c(Cl)cccc4Cl)c3c2)[nH]n1)c1ccc(N2CC3CC2CN3)cc1
InChIInChI=1S/C29H25Cl2N7O/c30-23-2-1-3-24(31)22(23)15-37-16-33-25-9-6-18(10-27(25)37)26-12-28(36-35-26)34-29(39)17-4-7-20(8-5-17)38-14-19-11-21(38)13-32-19/h1-10,12,16,19,21,32H,11,13-15H2,(H2,34,35,36,39)
InChIKeyNFWTVVGLUUIDIG-UHFFFAOYSA-N
MW558.47 g/mol
LogP5.58
Rot. Bonds6

About 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide

4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide (PubChem CID 171345877) has the molecular formula C29H25Cl2N7O and a molecular weight of 558.47 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide
PubChem CID171345877
Molecular FormulaC29H25Cl2N7O
Molecular Weight558.47 g/mol
Exact Mass557.15
IUPAC Name4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide
SMILESO=C(Nc1cc(-c2ccc3ncn(Cc4c(Cl)cccc4Cl)c3c2)[nH]n1)c1ccc(N2CC3CC2CN3)cc1
InChIInChI=1S/C29H25Cl2N7O/c30-23-2-1-3-24(31)22(23)15-37-16-33-25-9-6-18(10-27(25)37)26-12-28(36-35-26)34-29(39)17-4-7-20(8-5-17)38-14-19-11-21(38)13-32-19/h1-10,12,16,19,21,32H,11,13-15H2,(H2,34,35,36,39)
InChIKeyNFWTVVGLUUIDIG-UHFFFAOYSA-N
XLogP5.58
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.47
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide (CID 171345877) is 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide is O=C(Nc1cc(-c2ccc3ncn(Cc4c(Cl)cccc4Cl)c3c2)[nH]n1)c1ccc(N2CC3CC2CN3)cc1.
What is the InChIKey of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is NFWTVVGLUUIDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N7O/c30-23-2-1-3-24(31)22(23)15-37-16-33-25-9-6-18(10-27(25)37)26-12-28(36-35-26)34-29(39)17-4-7-20(8-5-17)38-14-19-11-21(38)13-32-19/h1-10,12,16,19,21,32H,11,13-15H2,(H2,34,35,36,39).
What are the key properties of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide?
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 558.47 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 171345877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).