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

C29H28Cl2N8O — CID 171344616

IUPACN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6c(Cl)cccc6Cl)c5c4)[nH]n3)cn2)CC1
InChIInChI=1S/C29H28Cl2N8O/c1-2-37-10-12-38(13-11-37)28-9-7-20(16-32-28)29(40)34-27-15-25(35-36-27)19-6-8-24-26(14-19)39(18-33-24)17-21-22(30)4-3-5-23(21)31/h3-9,14-16,18H,2,10-13,17H2,1H3,(H2,34,35,36,40)
InChIKeyFVSDGTCVQACURM-UHFFFAOYSA-N
MW575.50 g/mol
LogP5.57
Rot. Bonds7

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

N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 171344616) has the molecular formula C29H28Cl2N8O and a molecular weight of 575.50 g/mol. Its IUPAC name is N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
PubChem CID171344616
Molecular FormulaC29H28Cl2N8O
Molecular Weight575.50 g/mol
Exact Mass574.18
IUPAC NameN-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6c(Cl)cccc6Cl)c5c4)[nH]n3)cn2)CC1
InChIInChI=1S/C29H28Cl2N8O/c1-2-37-10-12-38(13-11-37)28-9-7-20(16-32-28)29(40)34-27-15-25(35-36-27)19-6-8-24-26(14-19)39(18-33-24)17-21-22(30)4-3-5-23(21)31/h3-9,14-16,18H,2,10-13,17H2,1H3,(H2,34,35,36,40)
InChIKeyFVSDGTCVQACURM-UHFFFAOYSA-N
XLogP5.57
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.50
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide (CID 171344616) is N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide is CCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6c(Cl)cccc6Cl)c5c4)[nH]n3)cn2)CC1.
What is the InChIKey of N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is FVSDGTCVQACURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N8O/c1-2-37-10-12-38(13-11-37)28-9-7-20(16-32-28)29(40)34-27-15-25(35-36-27)19-6-8-24-26(14-19)39(18-33-24)17-21-22(30)4-3-5-23(21)31/h3-9,14-16,18H,2,10-13,17H2,1H3,(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]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide?
N-[5-[3-[(2,6-dichlorophenyl)methyl]benzimidazol-5-yl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 575.50 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171344616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).