6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide

C22H21FN8O2S — CID 135307959

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide
SMILESCc1nnc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)s1
InChIInChI=1S/C22H21FN8O2S/c1-12-29-30-21(34-12)28-16-7-17(18-5-4-14-6-13(8-24)9-27-31(14)18)25-10-15(16)20(32)26-11-19(23)22(2,3)33/h4-7,9-10,19,33H,11H2,1-3H3,(H,26,32)(H,25,28,30)/t19-/m1/s1
InChIKeyTZUUYHNXZOZSAT-LJQANCHMSA-N
MW480.53 g/mol
LogP3.01
Rot. Bonds7

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide (PubChem CID 135307959) has the molecular formula C22H21FN8O2S and a molecular weight of 480.53 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide
PubChem CID135307959
Molecular FormulaC22H21FN8O2S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide
SMILESCc1nnc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)s1
InChIInChI=1S/C22H21FN8O2S/c1-12-29-30-21(34-12)28-16-7-17(18-5-4-14-6-13(8-24)9-27-31(14)18)25-10-15(16)20(32)26-11-19(23)22(2,3)33/h4-7,9-10,19,33H,11H2,1-3H3,(H,26,32)(H,25,28,30)/t19-/m1/s1
InChIKeyTZUUYHNXZOZSAT-LJQANCHMSA-N
XLogP3.01
TPSA141.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide with MolForge

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Related Compounds

Edecesertib
CID 147817927
US10618903, Example 278
CID 124157849
US10618903, Example 193
CID 124157904
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-((5-oxopyrrolidin-3-yl)amino)nicotinamide
CID 135307776
(R)-4-((5-(1H-pyrazol-4-yl)pyrazin-2-yl)amino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methyl-butyl)nicotinamide
CID 135307801
(R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-4-((5-(difluoromethyl)pyridin-3-yl)amino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 135307870
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(pyridin-3-ylamino)nicotinamide
CID 135307895
(R)-4-((4-cyanophenyl) amino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 135307935
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-((1-((R)-pyrrolidin-3-yl)-1H-pyrazol-4-yl)amino) nicotinamide
CID 135307941
(R)-4-((5-chloropyrazin-2-yl)amino)-6-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 135307968
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-((6,7-dihydro-5H-cyclopenta[c] pyridin-6-yl)amino)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 135308073
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((2-propyl-pyrimidin-4-yl)amino)nicotinamide
CID 138703375

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide (CID 135307959) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide is Cc1nnc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)s1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide?
The InChIKey is TZUUYHNXZOZSAT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21FN8O2S/c1-12-29-30-21(34-12)28-16-7-17(18-5-4-14-6-13(8-24)9-27-31(14)18)25-10-15(16)20(32)26-11-19(23)22(2,3)33/h4-7,9-10,19,33H,11H2,1-3H3,(H,26,32)(H,25,28,30)/t19-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 135307959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).