2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide

C16H15ClN6O — CID 129357131

IUPAC2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1ccccc1Cl
InChIInChI=1S/C16H15ClN6O/c17-13-4-2-1-3-12(13)16(24)19-11-7-8-22(9-11)15-6-5-14-20-18-10-23(14)21-15/h1-6,10-11H,7-9H2,(H,19,24)/t11-/m1/s1
InChIKeyMMSNJRLAIWQJEE-LLVKDONJSA-N
MW342.79 g/mol
LogP1.79
Rot. Bonds3

About 2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide

2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide (PubChem CID 129357131) has the molecular formula C16H15ClN6O and a molecular weight of 342.79 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
PubChem CID129357131
Molecular FormulaC16H15ClN6O
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC Name2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1ccccc1Cl
InChIInChI=1S/C16H15ClN6O/c17-13-4-2-1-3-12(13)16(24)19-11-7-8-22(9-11)15-6-5-14-20-18-10-23(14)21-15/h1-6,10-11H,7-9H2,(H,19,24)/t11-/m1/s1
InChIKeyMMSNJRLAIWQJEE-LLVKDONJSA-N
XLogP1.79
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022910
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
CID 119105652
2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357834
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 119105633
N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]furan-3-carboxamide
CID 129356285
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 121022853
4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide
CID 129355916
2-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129357972
2-phenoxy-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 121022857
4-bromo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 129356422
(1-benzylazetidin-3-yl) N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]carbamate
CID 129357289
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]pyrimidine-4-carboxamide
CID 175650624

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide (CID 129357131) is 2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide is O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is MMSNJRLAIWQJEE-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15ClN6O/c17-13-4-2-1-3-12(13)16(24)19-11-7-8-22(9-11)15-6-5-14-20-18-10-23(14)21-15/h1-6,10-11H,7-9H2,(H,19,24)/t11-/m1/s1.
What are the key properties of 2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide?
2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 342.79 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 129357131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).