2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole

C26H25Cl2N7O — CID 137133097

IUPAC2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESC[C@H](Oc1ccc2[nH]nc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H25Cl2N7O/c1-15(24-19(27)13-29-14-20(24)28)36-17-4-6-21-18(12-17)25(33-32-21)26-30-22-5-3-16(11-23(22)31-26)35-9-7-34(2)8-10-35/h3-6,11-15H,7-10H2,1-2H3,(H,30,31)(H,32,33)/t15-/m0/s1
InChIKeyBAWZESLJEVSFRN-HNNXBMFYSA-N
MW522.44 g/mol
LogP5.70
Rot. Bonds5

About 2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole

2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 137133097) has the molecular formula C26H25Cl2N7O and a molecular weight of 522.44 g/mol. Its IUPAC name is 2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID137133097
Molecular FormulaC26H25Cl2N7O
Molecular Weight522.44 g/mol
Exact Mass521.15
IUPAC Name2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESC[C@H](Oc1ccc2[nH]nc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H25Cl2N7O/c1-15(24-19(27)13-29-14-20(24)28)36-17-4-6-21-18(12-17)25(33-32-21)26-30-22-5-3-16(11-23(22)31-26)35-9-7-34(2)8-10-35/h3-6,11-15H,7-10H2,1-2H3,(H,30,31)(H,32,33)/t15-/m0/s1
InChIKeyBAWZESLJEVSFRN-HNNXBMFYSA-N
XLogP5.70
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 137133097) is 2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole is C[C@H](Oc1ccc2[nH]nc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is BAWZESLJEVSFRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25Cl2N7O/c1-15(24-19(27)13-29-14-20(24)28)36-17-4-6-21-18(12-17)25(33-32-21)26-30-22-5-3-16(11-23(22)31-26)35-9-7-34(2)8-10-35/h3-6,11-15H,7-10H2,1-2H3,(H,30,31)(H,32,33)/t15-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole?
2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 522.44 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 137133097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).