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

C30H29Cl2N7O — CID 163321136

IUPACN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6c(Cl)cccc6Cl)c5c4)[nH]n3)cc2)CC1
InChIInChI=1S/C30H29Cl2N7O/c1-2-37-12-14-38(15-13-37)22-9-6-20(7-10-22)30(40)34-29-17-27(35-36-29)21-8-11-26-28(16-21)39(19-33-26)18-23-24(31)4-3-5-25(23)32/h3-11,16-17,19H,2,12-15,18H2,1H3,(H2,34,35,36,40)
InChIKeyQBMNLYZYYDMBLG-UHFFFAOYSA-N
MW574.52 g/mol
LogP6.18
Rot. Bonds7

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

N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 163321136) has the molecular formula C30H29Cl2N7O and a molecular weight of 574.52 g/mol. Its IUPAC name is N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
PubChem CID163321136
Molecular FormulaC30H29Cl2N7O
Molecular Weight574.52 g/mol
Exact Mass573.18
IUPAC NameN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6c(Cl)cccc6Cl)c5c4)[nH]n3)cc2)CC1
InChIInChI=1S/C30H29Cl2N7O/c1-2-37-12-14-38(15-13-37)22-9-6-20(7-10-22)30(40)34-29-17-27(35-36-29)21-8-11-26-28(16-21)39(19-33-26)18-23-24(31)4-3-5-25(23)32/h3-11,16-17,19H,2,12-15,18H2,1H3,(H2,34,35,36,40)
InChIKeyQBMNLYZYYDMBLG-UHFFFAOYSA-N
XLogP6.18
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 56.18
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-(4-ethylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 163321136) is N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide is CCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6c(Cl)cccc6Cl)c5c4)[nH]n3)cc2)CC1.
What is the InChIKey of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The InChIKey is QBMNLYZYYDMBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N7O/c1-2-37-12-14-38(15-13-37)22-9-6-20(7-10-22)30(40)34-29-17-27(35-36-29)21-8-11-26-28(16-21)39(19-33-26)18-23-24(31)4-3-5-25(23)32/h3-11,16-17,19H,2,12-15,18H2,1H3,(H2,34,35,36,40).
What are the key properties of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 574.52 g/mol, XLogP of 6.18, 7 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-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 163321136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).