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

C27H23FN6O2S — CID 135307832

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

4-(1-benzothiophen-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 135307832) has the molecular formula C27H23FN6O2S and a molecular weight of 514.59 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(1-benzothiophen-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 135307832
• Molecular Formula: C27H23FN6O2S
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.16
• IUPAC Name: 4-(1-benzothiophen-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cc2ccccc2s1
• InChI: InChI=1S/C27H23FN6O2S/c1-27(2,36)24(28)15-31-26(35)19-14-30-21(22-8-7-18-9-16(12-29)13-32-34(18)22)11-20(19)33-25-10-17-5-3-4-6-23(17)37-25/h3-11,13-14,24,36H,15H2,1-2H3,(H,30,33)(H,31,35)/t24-/m1/s1
• InChIKey: BMYABYALZCQJIG-XMMPIXPASA-N
• XLogP: 5.07
• TPSA: 115.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-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-benzothiophen-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 135307832) is 4-(1-benzothiophen-2-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-benzothiophen-2-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-benzothiophen-2-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)cc1Nc1cc2ccccc2s1.

What is the InChIKey of 4-(1-benzothiophen-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is BMYABYALZCQJIG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23FN6O2S/c1-27(2,36)24(28)15-31-26(35)19-14-30-21(22-8-7-18-9-16(12-29)13-32-34(18)22)11-20(19)33-25-10-17-5-3-4-6-23(17)37-25/h3-11,13-14,24,36H,15H2,1-2H3,(H,30,33)(H,31,35)/t24-/m1/s1.

What are the key properties of 4-(1-benzothiophen-2-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-(1-benzothiophen-2-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 514.59 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzothiophen-2-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 135307832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).