[6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid

C27H30FN7O4 — CID 135307804

About [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid

[6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid (PubChem CID 135307804) has the molecular formula C27H30FN7O4 and a molecular weight of 535.58 g/mol. Its IUPAC name is [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid
• PubChem CID: 135307804
• Molecular Formula: C27H30FN7O4
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.23
• IUPAC Name: [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC2(CC(NC(=O)O)C2)C1
• InChI: InChI=1S/C27H30FN7O4/c1-26(2,39)23(28)14-31-24(36)19-13-30-21(22-4-3-18-5-15(11-29)12-32-35(18)22)6-20(19)33-16-7-27(8-16)9-17(10-27)34-25(37)38/h3-6,12-13,16-17,23,34,39H,7-10,14H2,1-2H3,(H,30,33)(H,31,36)(H,37,38)
• InChIKey: TZOQRNSHQHUZBN-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 164.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid?

The IUPAC name of [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid (CID 135307804) is [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid.

What is the SMILES notation for [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid?

The canonical SMILES for [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC2(CC(NC(=O)O)C2)C1.

What is the InChIKey of [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid?

The InChIKey is TZOQRNSHQHUZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O4/c1-26(2,39)23(28)14-31-24(36)19-13-30-21(22-4-3-18-5-15(11-29)12-32-35(18)22)6-20(19)33-16-7-27(8-16)9-17(10-27)34-25(37)38/h3-6,12-13,16-17,23,34,39H,7-10,14H2,1-2H3,(H,30,33)(H,31,36)(H,37,38).

What are the key properties of [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid?

[6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid has a molecular weight of 535.58 g/mol, XLogP of 3.10, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]spiro[3.3]heptan-2-yl]carbamic acid is sourced from PubChem (CID 135307804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).