3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide

C25H32ClN7O — CID 20957050

IUPAC3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide
SMILESO=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NCC1CCN(C2CCCC2)C1
InChIInChI=1S/C25H32ClN7O/c26-21-8-4-1-5-19(21)16-27-22-9-10-23-29-30-24(33(23)31-22)11-12-25(34)28-15-18-13-14-32(17-18)20-6-2-3-7-20/h1,4-5,8-10,18,20H,2-3,6-7,11-17H2,(H,27,31)(H,28,34)
InChIKeyCACFTUXWFCSINI-UHFFFAOYSA-N
MW482.03 g/mol
LogP3.70
Rot. Bonds9

About 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide

3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide (PubChem CID 20957050) has the molecular formula C25H32ClN7O and a molecular weight of 482.03 g/mol. Its IUPAC name is 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide
PubChem CID20957050
Molecular FormulaC25H32ClN7O
Molecular Weight482.03 g/mol
Exact Mass481.24
IUPAC Name3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide
SMILESO=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NCC1CCN(C2CCCC2)C1
InChIInChI=1S/C25H32ClN7O/c26-21-8-4-1-5-19(21)16-27-22-9-10-23-29-30-24(33(23)31-22)11-12-25(34)28-15-18-13-14-32(17-18)20-6-2-3-7-20/h1,4-5,8-10,18,20H,2-3,6-7,11-17H2,(H,27,31)(H,28,34)
InChIKeyCACFTUXWFCSINI-UHFFFAOYSA-N
XLogP3.70
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide?
The IUPAC name of 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide (CID 20957050) is 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide.
What is the SMILES notation for 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide?
The canonical SMILES for 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide is O=C(CCc1nnc2ccc(NCc3ccccc3Cl)nn12)NCC1CCN(C2CCCC2)C1.
What is the InChIKey of 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide?
The InChIKey is CACFTUXWFCSINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O/c26-21-8-4-1-5-19(21)16-27-22-9-10-23-29-30-24(33(23)31-22)11-12-25(34)28-15-18-13-14-32(17-18)20-6-2-3-7-20/h1,4-5,8-10,18,20H,2-3,6-7,11-17H2,(H,27,31)(H,28,34).
What are the key properties of 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide?
3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide has a molecular weight of 482.03 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(1-cyclopentylpyrrolidin-3-yl)methyl]propanamide is sourced from PubChem (CID 20957050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).