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

C27H32FN7O4 — CID 138704166

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

[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-methylcyclohexyl] carbamate (PubChem CID 138704166) has the molecular formula C27H32FN7O4 and a molecular weight of 537.60 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]-1-methylcyclohexyl] carbamate.

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]-1-methylcyclohexyl] carbamate
• PubChem CID: 138704166
• Molecular Formula: C27H32FN7O4
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.25
• IUPAC Name: [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-methylcyclohexyl] carbamate
• SMILES: CC1(OC(N)=O)CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)CC1
• InChI: InChI=1S/C27H32FN7O4/c1-26(2,38)23(28)15-32-24(36)19-14-31-21(22-5-4-18-10-16(12-29)13-33-35(18)22)11-20(19)34-17-6-8-27(3,9-7-17)39-25(30)37/h4-5,10-11,13-14,17,23,38H,6-9,15H2,1-3H3,(H2,30,37)(H,31,34)(H,32,36)
• InChIKey: IOFBBIQFIDELAY-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 167.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-1-methylcyclohexyl] carbamate?

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]-1-methylcyclohexyl] carbamate (CID 138704166) is [4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-methylcyclohexyl] carbamate.

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]-1-methylcyclohexyl] carbamate?

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]-1-methylcyclohexyl] carbamate is CC1(OC(N)=O)CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)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]-1-methylcyclohexyl] carbamate?

The InChIKey is IOFBBIQFIDELAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O4/c1-26(2,38)23(28)15-32-24(36)19-14-31-21(22-5-4-18-10-16(12-29)13-33-35(18)22)11-20(19)34-17-6-8-27(3,9-7-17)39-25(30)37/h4-5,10-11,13-14,17,23,38H,6-9,15H2,1-3H3,(H2,30,37)(H,31,34)(H,32,36).

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]-1-methylcyclohexyl] carbamate?

[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]-1-methylcyclohexyl] carbamate has a molecular weight of 537.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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]-1-methylcyclohexyl] carbamate is sourced from PubChem (CID 138704166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).