N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide

C31H29N9O — CID 117087597

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide
SMILESO=C(Cc1cn(-c2ccc(N3CCN(c4ccccn4)CC3)nn2)c2ccccc12)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C31H29N9O/c41-31(33-20-27-34-24-8-2-3-9-25(24)35-27)19-22-21-40(26-10-4-1-7-23(22)26)30-13-12-29(36-37-30)39-17-15-38(16-18-39)28-11-5-6-14-32-28/h1-14,21H,15-20H2,(H,33,41)(H,34,35)
InChIKeyZXACMCKEXRJZSX-UHFFFAOYSA-N
MW543.64 g/mol
LogP3.88
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide

N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide (PubChem CID 117087597) has the molecular formula C31H29N9O and a molecular weight of 543.64 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide
PubChem CID117087597
Molecular FormulaC31H29N9O
Molecular Weight543.64 g/mol
Exact Mass543.25
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide
SMILESO=C(Cc1cn(-c2ccc(N3CCN(c4ccccn4)CC3)nn2)c2ccccc12)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C31H29N9O/c41-31(33-20-27-34-24-8-2-3-9-25(24)35-27)19-22-21-40(26-10-4-1-7-23(22)26)30-13-12-29(36-37-30)39-17-15-38(16-18-39)28-11-5-6-14-32-28/h1-14,21H,15-20H2,(H,33,41)(H,34,35)
InChIKeyZXACMCKEXRJZSX-UHFFFAOYSA-N
XLogP3.88
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide 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 N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide (CID 117087597) is N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide is O=C(Cc1cn(-c2ccc(N3CCN(c4ccccn4)CC3)nn2)c2ccccc12)NCc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide?
The InChIKey is ZXACMCKEXRJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O/c41-31(33-20-27-34-24-8-2-3-9-25(24)35-27)19-22-21-40(26-10-4-1-7-23(22)26)30-13-12-29(36-37-30)39-17-15-38(16-18-39)28-11-5-6-14-32-28/h1-14,21H,15-20H2,(H,33,41)(H,34,35).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide?
N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide has a molecular weight of 543.64 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-[1-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]indol-3-yl]acetamide is sourced from PubChem (CID 117087597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).