(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide

C22H25N7O2 — CID 129357729

IUPAC(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)N[C@@H]3CCN(c4ccc5nncn5n4)C3)CC2=O)cc1C
InChIInChI=1S/C22H25N7O2/c1-14-3-4-18(9-15(14)2)28-11-16(10-21(28)30)22(31)24-17-7-8-27(12-17)20-6-5-19-25-23-13-29(19)26-20/h3-6,9,13,16-17H,7-8,10-12H2,1-2H3,(H,24,31)/t16-,17+/m0/s1
InChIKeyVOXRBHJNKUMJGO-DLBZAZTESA-N
MW419.49 g/mol
LogP1.49
Rot. Bonds4

About (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide

(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide (PubChem CID 129357729) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide
PubChem CID129357729
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)N[C@@H]3CCN(c4ccc5nncn5n4)C3)CC2=O)cc1C
InChIInChI=1S/C22H25N7O2/c1-14-3-4-18(9-15(14)2)28-11-16(10-21(28)30)22(31)24-17-7-8-27(12-17)20-6-5-19-25-23-13-29(19)26-20/h3-6,9,13,16-17H,7-8,10-12H2,1-2H3,(H,24,31)/t16-,17+/m0/s1
InChIKeyVOXRBHJNKUMJGO-DLBZAZTESA-N
XLogP1.49
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357834
2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357131
4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 129356422
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 119105633
2-(1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 119105659
1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022910
2,2-dimethyl-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]propanamide
CID 163348995
N-tert-butyl-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497633
1-(3,4-dimethylphenyl)-N-(4-ethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-7-yl)-5-oxopyrrolidine-3-carboxamide
CID 75280567
2-phenoxy-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 121022857
2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129357972
(3S)-N-[(2S)-butan-2-yl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393073

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide (CID 129357729) is (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)N[C@@H]3CCN(c4ccc5nncn5n4)C3)CC2=O)cc1C.
What is the InChIKey of (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is VOXRBHJNKUMJGO-DLBZAZTESA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14-3-4-18(9-15(14)2)28-11-16(10-21(28)30)22(31)24-17-7-8-27(12-17)20-6-5-19-25-23-13-29(19)26-20/h3-6,9,13,16-17H,7-8,10-12H2,1-2H3,(H,24,31)/t16-,17+/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide?
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethylphenyl)-5-oxo-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 129357729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).