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4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

C21H15N7 — CID 24871946

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESC[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3ccc(C#N)cc3)nn12
InChIInChI=1S/C21H15N7/c1-13(17-12-24-20-16(17)3-2-10-23-20)21-26-25-19-9-8-18(27-28(19)21)15-6-4-14(11-22)5-7-15/h2-10,12-13H,1H3,(H,23,24)/t13-/m0/s1
InChIKeyZZPRSODDIBGQOO-ZDUSSCGKSA-N
MW365.40 g/mol
LogP3.69
Rot. Bonds3

About 4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (PubChem CID 24871946) has the molecular formula C21H15N7 and a molecular weight of 365.40 g/mol. Its IUPAC name is 4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
PubChem CID24871946
Molecular FormulaC21H15N7
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESC[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3ccc(C#N)cc3)nn12
InChIInChI=1S/C21H15N7/c1-13(17-12-24-20-16(17)3-2-10-23-20)21-26-25-19-9-8-18(27-28(19)21)15-6-4-14(11-22)5-7-15/h2-10,12-13H,1H3,(H,23,24)/t13-/m0/s1
InChIKeyZZPRSODDIBGQOO-ZDUSSCGKSA-N
XLogP3.69
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The IUPAC name of 4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (CID 24871946) is 4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The canonical SMILES for 4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is C[C@@H](c1c[nH]c2ncccc12)c1nnc2ccc(-c3ccc(C#N)cc3)nn12.
What is the InChIKey of 4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The InChIKey is ZZPRSODDIBGQOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H15N7/c1-13(17-12-24-20-16(17)3-2-10-23-20)21-26-25-19-9-8-18(27-28(19)21)15-6-4-14(11-22)5-7-15/h2-10,12-13H,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile has a molecular weight of 365.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is sourced from PubChem (CID 24871946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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