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

C19H16N6O3 — CID 129355916

IUPAC4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide
SMILESO=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C19H16N6O3/c26-14-9-16(28-15-4-2-1-3-13(14)15)19(27)21-12-7-8-24(10-12)18-6-5-17-22-20-11-25(17)23-18/h1-6,9,11-12H,7-8,10H2,(H,21,27)/t12-/m0/s1
InChIKeyBEJHNNVZYLAQBO-LBPRGKRZSA-N
MW376.38 g/mol
LogP1.24
Rot. Bonds3

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

4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide (PubChem CID 129355916) has the molecular formula C19H16N6O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide
PubChem CID129355916
Molecular FormulaC19H16N6O3
Molecular Weight376.38 g/mol
Exact Mass376.13
IUPAC Name4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide
SMILESO=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C19H16N6O3/c26-14-9-16(28-15-4-2-1-3-13(14)15)19(27)21-12-7-8-24(10-12)18-6-5-17-22-20-11-25(17)23-18/h1-6,9,11-12H,7-8,10H2,(H,21,27)/t12-/m0/s1
InChIKeyBEJHNNVZYLAQBO-LBPRGKRZSA-N
XLogP1.24
TPSA105.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
CID 121022853
2-chloro-N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357131
N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
CID 119105652
N-[(3R)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]furan-3-carboxamide
CID 129356285
2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357834
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-benzylsulfanyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 129357972
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-phenoxy-N-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]acetamide
CID 121022857
1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
CID 121022905

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide?
The IUPAC name of 4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide (CID 129355916) is 4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide.
What is the SMILES notation for 4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide?
The canonical SMILES for 4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide is O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of 4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide?
The InChIKey is BEJHNNVZYLAQBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16N6O3/c26-14-9-16(28-15-4-2-1-3-13(14)15)19(27)21-12-7-8-24(10-12)18-6-5-17-22-20-11-25(17)23-18/h1-6,9,11-12H,7-8,10H2,(H,21,27)/t12-/m0/s1.
What are the key properties of 4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide?
4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide has a molecular weight of 376.38 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]chromene-2-carboxamide is sourced from PubChem (CID 129355916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).