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

C26H25Cl2N7O2 — CID 137133111

IUPACN-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(N(C)C(=O)CN(C)C)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H25Cl2N7O2/c1-14(24-18(27)11-29-12-19(24)28)37-16-6-8-20-17(10-16)25(33-32-20)26-30-21-7-5-15(9-22(21)31-26)35(4)23(36)13-34(2)3/h5-12,14H,13H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyFARNSAZMRIPYES-UHFFFAOYSA-N
MW538.44 g/mol
LogP5.47
Rot. Bonds7

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

N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide (PubChem CID 137133111) has the molecular formula C26H25Cl2N7O2 and a molecular weight of 538.44 g/mol. Its IUPAC name is N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide
PubChem CID137133111
Molecular FormulaC26H25Cl2N7O2
Molecular Weight538.44 g/mol
Exact Mass537.14
IUPAC NameN-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(N(C)C(=O)CN(C)C)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H25Cl2N7O2/c1-14(24-18(27)11-29-12-19(24)28)37-16-6-8-20-17(10-16)25(33-32-20)26-30-21-7-5-15(9-22(21)31-26)35(4)23(36)13-34(2)3/h5-12,14H,13H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyFARNSAZMRIPYES-UHFFFAOYSA-N
XLogP5.47
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide?
The IUPAC name of N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide (CID 137133111) is N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide.
What is the SMILES notation for N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide?
The canonical SMILES for N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide is CC(Oc1ccc2[nH]nc(-c3nc4ccc(N(C)C(=O)CN(C)C)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide?
The InChIKey is FARNSAZMRIPYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N7O2/c1-14(24-18(27)11-29-12-19(24)28)37-16-6-8-20-17(10-16)25(33-32-20)26-30-21-7-5-15(9-22(21)31-26)35(4)23(36)13-34(2)3/h5-12,14H,13H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide?
N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide has a molecular weight of 538.44 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide is sourced from PubChem (CID 137133111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).