1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

C28H28N10O — CID 176675724

IUPAC1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
SMILESCCc1ccc(-c2cnn3cc(Nc4ccc(CN5CC(OC)C5)nn4)ccc23)nc1-n1nc(C#N)cc1C
InChIInChI=1S/C28H28N10O/c1-4-19-5-8-25(32-28(19)38-18(2)11-22(12-29)35-38)24-13-30-37-15-20(6-9-26(24)37)31-27-10-7-21(33-34-27)14-36-16-23(17-36)39-3/h5-11,13,15,23H,4,14,16-17H2,1-3H3,(H,31,34)
InChIKeyVRBCUFORJKNRBJ-UHFFFAOYSA-N
MW520.60 g/mol
LogP3.69
Rot. Bonds8

About 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 176675724) has the molecular formula C28H28N10O and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
PubChem CID176675724
Molecular FormulaC28H28N10O
Molecular Weight520.60 g/mol
Exact Mass520.24
IUPAC Name1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
SMILESCCc1ccc(-c2cnn3cc(Nc4ccc(CN5CC(OC)C5)nn4)ccc23)nc1-n1nc(C#N)cc1C
InChIInChI=1S/C28H28N10O/c1-4-19-5-8-25(32-28(19)38-18(2)11-22(12-29)35-38)24-13-30-37-15-20(6-9-26(24)37)31-27-10-7-21(33-34-27)14-36-16-23(17-36)39-3/h5-11,13,15,23H,4,14,16-17H2,1-3H3,(H,31,34)
InChIKeyVRBCUFORJKNRBJ-UHFFFAOYSA-N
XLogP3.69
TPSA122.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The IUPAC name of 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 176675724) is 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The canonical SMILES for 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is CCc1ccc(-c2cnn3cc(Nc4ccc(CN5CC(OC)C5)nn4)ccc23)nc1-n1nc(C#N)cc1C.
What is the InChIKey of 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The InChIKey is VRBCUFORJKNRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N10O/c1-4-19-5-8-25(32-28(19)38-18(2)11-22(12-29)35-38)24-13-30-37-15-20(6-9-26(24)37)31-27-10-7-21(33-34-27)14-36-16-23(17-36)39-3/h5-11,13,15,23H,4,14,16-17H2,1-3H3,(H,31,34).
What are the key properties of 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 520.60 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-6-[6-[[6-[(3-methoxyazetidin-1-yl)methyl]pyridazin-3-yl]amino]pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 176675724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).