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

C26H30FN7O4 — CID 138704399

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

[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamic acid (PubChem CID 138704399) has the molecular formula C26H30FN7O4 and a molecular weight of 523.57 g/mol. Its IUPAC name is [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamic acid
• PubChem CID: 138704399
• Molecular Formula: C26H30FN7O4
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.23
• IUPAC Name: [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamic acid
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NC(=O)O)CC1
• InChI: InChI=1S/C26H30FN7O4/c1-26(2,38)23(27)14-30-24(35)19-13-29-21(22-8-7-18-9-15(11-28)12-31-34(18)22)10-20(19)32-16-3-5-17(6-4-16)33-25(36)37/h7-10,12-13,16-17,23,33,38H,3-6,14H2,1-2H3,(H,29,32)(H,30,35)(H,36,37)
• InChIKey: TZPJMJPENRIALB-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 164.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamic acid (CID 138704399) is [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamic acid.

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

The canonical SMILES for [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamic acid is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NC(=O)O)CC1.

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

The InChIKey is TZPJMJPENRIALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O4/c1-26(2,38)23(27)14-30-24(35)19-13-29-21(22-8-7-18-9-15(11-28)12-31-34(18)22)10-20(19)32-16-3-5-17(6-4-16)33-25(36)37/h7-10,12-13,16-17,23,33,38H,3-6,14H2,1-2H3,(H,29,32)(H,30,35)(H,36,37).

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

[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamic acid has a molecular weight of 523.57 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 [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 138704399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).