2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole

C30H31Cl2N7O — CID 137133151

IUPAC2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
SMILESClc1cncc(Cl)c1COc1ccc2[nH]nc(-c3nc4ccc(N5CCC(N6CCCCC6)CC5)cc4[nH]3)c2c1
InChIInChI=1S/C30H31Cl2N7O/c31-24-16-33-17-25(32)23(24)18-40-21-5-7-26-22(15-21)29(37-36-26)30-34-27-6-4-20(14-28(27)35-30)39-12-8-19(9-13-39)38-10-2-1-3-11-38/h4-7,14-17,19H,1-3,8-13,18H2,(H,34,35)(H,36,37)
InChIKeyLEZVVKAGFVMVKA-UHFFFAOYSA-N
MW576.53 g/mol
LogP6.84
Rot. Bonds6

About 2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole

2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole (PubChem CID 137133151) has the molecular formula C30H31Cl2N7O and a molecular weight of 576.53 g/mol. Its IUPAC name is 2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
PubChem CID137133151
Molecular FormulaC30H31Cl2N7O
Molecular Weight576.53 g/mol
Exact Mass575.20
IUPAC Name2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
SMILESClc1cncc(Cl)c1COc1ccc2[nH]nc(-c3nc4ccc(N5CCC(N6CCCCC6)CC5)cc4[nH]3)c2c1
InChIInChI=1S/C30H31Cl2N7O/c31-24-16-33-17-25(32)23(24)18-40-21-5-7-26-22(15-21)29(37-36-26)30-34-27-6-4-20(14-28(27)35-30)39-12-8-19(9-13-39)38-10-2-1-3-11-38/h4-7,14-17,19H,1-3,8-13,18H2,(H,34,35)(H,36,37)
InChIKeyLEZVVKAGFVMVKA-UHFFFAOYSA-N
XLogP6.84
TPSA85.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.53
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-bromo-1H-indazol-3-yl)-6-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazole
CID 135820166
3-[6-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-methyl-1H-indazole
CID 135820201
1-(2,4-dimethoxyphenyl)-3-[3-[6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]urea
CID 135820095
2-(4-methoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
CID 135820292
1-[2-(5-methoxy-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 135820363
2-(5-ethoxy-1H-indazol-3-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1H-benzimidazole
CID 135820313
5-[(3,5-dichloro-4-pyridinyl)methoxy]-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
CID 170708550
3-[6-(4-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-methyl-1H-indazole
CID 135820455
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-(1-methylpiperidin-4-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
CID 163364466
1-[4-[2-(5-methoxy-1H-indazol-3-yl)-3H-benzimidazol-5-yl]-1-methylpiperazin-2-yl]-N,N-dimethylmethanamine
CID 154053542
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-methyl-1H-benzimidazole
CID 137133120
2-[[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-5-yl]oxy]pyridine-3-carbonitrile
CID 135820485

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole (CID 137133151) is 2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole is Clc1cncc(Cl)c1COc1ccc2[nH]nc(-c3nc4ccc(N5CCC(N6CCCCC6)CC5)cc4[nH]3)c2c1.
What is the InChIKey of 2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
The InChIKey is LEZVVKAGFVMVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N7O/c31-24-16-33-17-25(32)23(24)18-40-21-5-7-26-22(15-21)29(37-36-26)30-34-27-6-4-20(14-28(27)35-30)39-12-8-19(9-13-39)38-10-2-1-3-11-38/h4-7,14-17,19H,1-3,8-13,18H2,(H,34,35)(H,36,37).
What are the key properties of 2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole has a molecular weight of 576.53 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 137133151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).