6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide

C29H29FN8O3 — CID 138704585

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 138704585) has the molecular formula C29H29FN8O3 and a molecular weight of 556.60 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704585
• Molecular Formula: C29H29FN8O3
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(N2CC3(COC3)C2)nc1
• InChI: InChI=1S/C29H29FN8O3/c1-28(2,40)25(30)13-34-27(39)21-12-32-23(24-5-4-20-7-18(9-31)10-35-38(20)24)8-22(21)36-19-3-6-26(33-11-19)37-14-29(15-37)16-41-17-29/h3-8,10-12,25,40H,13-17H2,1-2H3,(H,32,36)(H,34,39)/t25-/m1/s1
• InChIKey: ZTIHBTWVJJRGIP-RUZDIDTESA-N
• XLogP: 3.08
• TPSA: 140.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]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-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide (CID 138704585) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]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-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]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-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(N2CC3(COC3)C2)nc1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide?

The InChIKey is ZTIHBTWVJJRGIP-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29FN8O3/c1-28(2,40)25(30)13-34-27(39)21-12-32-23(24-5-4-20-7-18(9-31)10-35-38(20)24)8-22(21)36-19-3-6-26(33-11-19)37-14-29(15-37)16-41-17-29/h3-8,10-12,25,40H,13-17H2,1-2H3,(H,32,36)(H,34,39)/t25-/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-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 3.08, 8 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-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).