2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine

C24H22Cl2N6O2 — CID 137133152

IUPAC2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine
SMILESCOCCNc1ccc2nc(-c3n[nH]c4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)[nH]c2c1
InChIInChI=1S/C24H22Cl2N6O2/c1-13(22-17(25)11-27-12-18(22)26)34-15-4-6-19-16(10-15)23(32-31-19)24-29-20-5-3-14(9-21(20)30-24)28-7-8-33-2/h3-6,9-13,28H,7-8H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyFFSYNGCPGHEZNB-UHFFFAOYSA-N
MW497.39 g/mol
LogP6.01
Rot. Bonds8

About 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine

2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine (PubChem CID 137133152) has the molecular formula C24H22Cl2N6O2 and a molecular weight of 497.39 g/mol. Its IUPAC name is 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine
PubChem CID137133152
Molecular FormulaC24H22Cl2N6O2
Molecular Weight497.39 g/mol
Exact Mass496.12
IUPAC Name2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine
SMILESCOCCNc1ccc2nc(-c3n[nH]c4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)[nH]c2c1
InChIInChI=1S/C24H22Cl2N6O2/c1-13(22-17(25)11-27-12-18(22)26)34-15-4-6-19-16(10-15)23(32-31-19)24-29-20-5-3-14(9-21(20)30-24)28-7-8-33-2/h3-6,9-13,28H,7-8H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyFFSYNGCPGHEZNB-UHFFFAOYSA-N
XLogP6.01
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine (CID 137133152) is 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine is COCCNc1ccc2nc(-c3n[nH]c4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)[nH]c2c1.
What is the InChIKey of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine?
The InChIKey is FFSYNGCPGHEZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2/c1-13(22-17(25)11-27-12-18(22)26)34-15-4-6-19-16(10-15)23(32-31-19)24-29-20-5-3-14(9-21(20)30-24)28-7-8-33-2/h3-6,9-13,28H,7-8H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine?
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine has a molecular weight of 497.39 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 137133152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).