N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine

C25H25Cl2N7O — CID 137133106

IUPACN-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(NCCN(C)C)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H25Cl2N7O/c1-14(23-18(26)12-28-13-19(23)27)35-16-5-7-20-17(11-16)24(33-32-20)25-30-21-6-4-15(10-22(21)31-25)29-8-9-34(2)3/h4-7,10-14,29H,8-9H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyQTUYPIHERHUIJG-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.92
Rot. Bonds8

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

N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137133106) has the molecular formula C25H25Cl2N7O and a molecular weight of 510.43 g/mol. Its IUPAC name is N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137133106
Molecular FormulaC25H25Cl2N7O
Molecular Weight510.43 g/mol
Exact Mass509.15
IUPAC NameN-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(NCCN(C)C)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H25Cl2N7O/c1-14(23-18(26)12-28-13-19(23)27)35-16-5-7-20-17(11-16)24(33-32-20)25-30-21-6-4-15(10-22(21)31-25)29-8-9-34(2)3/h4-7,10-14,29H,8-9H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyQTUYPIHERHUIJG-UHFFFAOYSA-N
XLogP5.92
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.92
H-Bond Donors ≤ 53
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]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine (CID 137133106) is N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine is CC(Oc1ccc2[nH]nc(-c3nc4ccc(NCCN(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]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is QTUYPIHERHUIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O/c1-14(23-18(26)12-28-13-19(23)27)35-16-5-7-20-17(11-16)24(33-32-20)25-30-21-6-4-15(10-22(21)31-25)29-8-9-34(2)3/h4-7,10-14,29H,8-9H2,1-3H3,(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]-N',N'-dimethylethane-1,2-diamine?
N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 510.43 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 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]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137133106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).