3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile

C21H12Cl2N6O — CID 56833550

IUPAC3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc3c(cc2Cl)ncn3Cc2[nH]nc3ncccc23)c1
InChIInChI=1S/C21H12Cl2N6O/c22-13-4-12(9-24)5-14(6-13)30-20-8-19-17(7-16(20)23)26-11-29(19)10-18-15-2-1-3-25-21(15)28-27-18/h1-8,11H,10H2,(H,25,27,28)
InChIKeyMCAOJHWGZUMVHI-UHFFFAOYSA-N
MW435.27 g/mol
LogP5.33
Rot. Bonds4

About 3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile

3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile (PubChem CID 56833550) has the molecular formula C21H12Cl2N6O and a molecular weight of 435.27 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile
PubChem CID56833550
Molecular FormulaC21H12Cl2N6O
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2cc3c(cc2Cl)ncn3Cc2[nH]nc3ncccc23)c1
InChIInChI=1S/C21H12Cl2N6O/c22-13-4-12(9-24)5-14(6-13)30-20-8-19-17(7-16(20)23)26-11-29(19)10-18-15-2-1-3-25-21(15)28-27-18/h1-8,11H,10H2,(H,25,27,28)
InChIKeyMCAOJHWGZUMVHI-UHFFFAOYSA-N
XLogP5.33
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.27
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile (CID 56833550) is 3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile is N#Cc1cc(Cl)cc(Oc2cc3c(cc2Cl)ncn3Cc2[nH]nc3ncccc23)c1.
What is the InChIKey of 3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile?
The InChIKey is MCAOJHWGZUMVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N6O/c22-13-4-12(9-24)5-14(6-13)30-20-8-19-17(7-16(20)23)26-11-29(19)10-18-15-2-1-3-25-21(15)28-27-18/h1-8,11H,10H2,(H,25,27,28).
What are the key properties of 3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile?
3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile has a molecular weight of 435.27 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)benzimidazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 56833550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).