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

C21H14Cl2FN5O — CID 137133102

IUPAC2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(F)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H14Cl2FN5O/c1-10(19-14(22)8-25-9-15(19)23)30-12-3-5-16-13(7-12)20(29-28-16)21-26-17-4-2-11(24)6-18(17)27-21/h2-10H,1H3,(H,26,27)(H,28,29)
InChIKeyBCBKLTORPXXDMJ-UHFFFAOYSA-N
MW442.28 g/mol
LogP6.09
Rot. Bonds4

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

2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole (PubChem CID 137133102) has the molecular formula C21H14Cl2FN5O and a molecular weight of 442.28 g/mol. Its IUPAC name is 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole
PubChem CID137133102
Molecular FormulaC21H14Cl2FN5O
Molecular Weight442.28 g/mol
Exact Mass441.06
IUPAC Name2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole
SMILESCC(Oc1ccc2[nH]nc(-c3nc4ccc(F)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H14Cl2FN5O/c1-10(19-14(22)8-25-9-15(19)23)30-12-3-5-16-13(7-12)20(29-28-16)21-26-17-4-2-11(24)6-18(17)27-21/h2-10H,1H3,(H,26,27)(H,28,29)
InChIKeyBCBKLTORPXXDMJ-UHFFFAOYSA-N
XLogP6.09
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-[(E)-1H-imidazol-2-ylmethylideneamino]-2-methoxyacridin-9-amine
CID 135401991
2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 136211077
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
N-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]-2-(dimethylamino)-N-methylacetamide
CID 137133111
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-methylpiperazin-1-yl)-1H-benzimidazole
CID 137133115
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
CID 137133116
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-(1-methylpiperidin-4-yl)-1H-benzimidazole
CID 137133138
4-[2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3H-benzimidazol-5-yl]morpholine
CID 137133139
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-N-(2-methoxyethyl)-3H-benzimidazol-5-amine
CID 137133152
3-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyridin-2-amine
CID 10316980
3-(4-fluoro-1H-indazol-5-yl)-6-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227299
3-(4-fluoro-1H-indazol-5-yl)-6-(4-fluoro-3-propan-2-yloxyphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227324

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole (CID 137133102) is 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole is CC(Oc1ccc2[nH]nc(-c3nc4ccc(F)cc4[nH]3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole?
The InChIKey is BCBKLTORPXXDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN5O/c1-10(19-14(22)8-25-9-15(19)23)30-12-3-5-16-13(7-12)20(29-28-16)21-26-17-4-2-11(24)6-18(17)27-21/h2-10H,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole?
2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-6-fluoro-1H-benzimidazole has a molecular weight of 442.28 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 137133102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).