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

C22H18Cl2N6O — CID 137133114

IUPAC2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine
SMILESCNc1ccc2nc(-c3n[nH]c4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)[nH]c2c1
InChIInChI=1S/C22H18Cl2N6O/c1-11(20-15(23)9-26-10-16(20)24)31-13-4-6-17-14(8-13)21(30-29-17)22-27-18-5-3-12(25-2)7-19(18)28-22/h3-11,25H,1-2H3,(H,27,28)(H,29,30)
InChIKeyAZMWGZVPAMERHK-UHFFFAOYSA-N
MW453.33 g/mol
LogP5.99
Rot. Bonds5

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

2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine (PubChem CID 137133114) has the molecular formula C22H18Cl2N6O and a molecular weight of 453.33 g/mol. Its IUPAC name is 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine
PubChem CID137133114
Molecular FormulaC22H18Cl2N6O
Molecular Weight453.33 g/mol
Exact Mass452.09
IUPAC Name2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine
SMILESCNc1ccc2nc(-c3n[nH]c4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)[nH]c2c1
InChIInChI=1S/C22H18Cl2N6O/c1-11(20-15(23)9-26-10-16(20)24)31-13-4-6-17-14(8-13)21(30-29-17)22-27-18-5-3-12(25-2)7-19(18)28-22/h3-11,25H,1-2H3,(H,27,28)(H,29,30)
InChIKeyAZMWGZVPAMERHK-UHFFFAOYSA-N
XLogP5.99
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methyl-3H-benzimidazol-5-amine?
The IUPAC name of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine (CID 137133114) is 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine is CNc1ccc2nc(-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-methyl-3H-benzimidazol-5-amine?
The InChIKey is AZMWGZVPAMERHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N6O/c1-11(20-15(23)9-26-10-16(20)24)31-13-4-6-17-14(8-13)21(30-29-17)22-27-18-5-3-12(25-2)7-19(18)28-22/h3-11,25H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine?
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-methyl-3H-benzimidazol-5-amine has a molecular weight of 453.33 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-methyl-3H-benzimidazol-5-amine is sourced from PubChem (CID 137133114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).