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

C22H26ClN7O2 — CID 20957463

IUPACN-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESO=C(CCc1nnc2ccc(NCCCN3CCCC3=O)nn12)NCc1ccccc1Cl
InChIInChI=1S/C22H26ClN7O2/c23-17-6-2-1-5-16(17)15-25-21(31)11-10-20-27-26-19-9-8-18(28-30(19)20)24-12-4-14-29-13-3-7-22(29)32/h1-2,5-6,8-9H,3-4,7,10-15H2,(H,24,28)(H,25,31)
InChIKeyIWBLGKJQNMWCKQ-UHFFFAOYSA-N
MW455.95 g/mol
LogP2.45
Rot. Bonds10

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

N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20957463) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
PubChem CID20957463
Molecular FormulaC22H26ClN7O2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESO=C(CCc1nnc2ccc(NCCCN3CCCC3=O)nn12)NCc1ccccc1Cl
InChIInChI=1S/C22H26ClN7O2/c23-17-6-2-1-5-16(17)15-25-21(31)11-10-20-27-26-19-9-8-18(28-30(19)20)24-12-4-14-29-13-3-7-22(29)32/h1-2,5-6,8-9H,3-4,7,10-15H2,(H,24,28)(H,25,31)
InChIKeyIWBLGKJQNMWCKQ-UHFFFAOYSA-N
XLogP2.45
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20957463) is N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is O=C(CCc1nnc2ccc(NCCCN3CCCC3=O)nn12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The InChIKey is IWBLGKJQNMWCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c23-17-6-2-1-5-16(17)15-25-21(31)11-10-20-27-26-19-9-8-18(28-30(19)20)24-12-4-14-29-13-3-7-22(29)32/h1-2,5-6,8-9H,3-4,7,10-15H2,(H,24,28)(H,25,31).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 455.95 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20957463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).