4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C26H22FN7O2S — CID 138703540

IUPAC4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc2ncsc2c1
InChIInChI=1S/C26H22FN7O2S/c1-26(2,36)24(27)13-30-25(35)18-12-29-21(22-6-4-17-7-15(10-28)11-32-34(17)22)9-20(18)33-16-3-5-19-23(8-16)37-14-31-19/h3-9,11-12,14,24,36H,13H2,1-2H3,(H,29,33)(H,30,35)/t24-/m1/s1
InChIKeySBSLLZDBGANRIO-XMMPIXPASA-N
MW515.57 g/mol
LogP4.46
Rot. Bonds7

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

4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703540) has the molecular formula C26H22FN7O2S and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703540
Molecular FormulaC26H22FN7O2S
Molecular Weight515.57 g/mol
Exact Mass515.15
IUPAC Name4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc2ncsc2c1
InChIInChI=1S/C26H22FN7O2S/c1-26(2,36)24(27)13-30-25(35)18-12-29-21(22-6-4-17-7-15(10-28)11-32-34(17)22)9-20(18)33-16-3-5-19-23(8-16)37-14-31-19/h3-9,11-12,14,24,36H,13H2,1-2H3,(H,29,33)(H,30,35)/t24-/m1/s1
InChIKeySBSLLZDBGANRIO-XMMPIXPASA-N
XLogP4.46
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703540) is 4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc2ncsc2c1.
What is the InChIKey of 4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is SBSLLZDBGANRIO-XMMPIXPASA-N. The full InChI is InChI=1S/C26H22FN7O2S/c1-26(2,36)24(27)13-30-25(35)18-12-29-21(22-6-4-17-7-15(10-28)11-32-34(17)22)9-20(18)33-16-3-5-19-23(8-16)37-14-31-19/h3-9,11-12,14,24,36H,13H2,1-2H3,(H,29,33)(H,30,35)/t24-/m1/s1.
What are the key properties of 4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).