[(1R,3S)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl] N-methylcarbamate

C27H32FN7O4 — CID 138704760

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

[(1R,3S)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl] N-methylcarbamate (PubChem CID 138704760) has the molecular formula C27H32FN7O4 and a molecular weight of 537.60 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl] N-methylcarbamate
• PubChem CID: 138704760
• Molecular Formula: C27H32FN7O4
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.25
• IUPAC Name: [(1R,3S)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl] N-methylcarbamate
• SMILES: CNC(=O)O[C@@H]1CCC[C@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1
• InChI: InChI=1S/C27H32FN7O4/c1-27(2,38)24(28)15-32-25(36)20-14-31-22(23-8-7-18-9-16(12-29)13-33-35(18)23)11-21(20)34-17-5-4-6-19(10-17)39-26(37)30-3/h7-9,11,13-14,17,19,24,38H,4-6,10,15H2,1-3H3,(H,30,37)(H,31,34)(H,32,36)/t17-,19+,24?/m0/s1
• InChIKey: LTDVFJCMNHNAIE-XMAXTCPOSA-N
• XLogP: 3.19
• TPSA: 153.67 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	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1R,3S)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl] N-methylcarbamate (CID 138704760) is [(1R,3S)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl] N-methylcarbamate.

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

The canonical SMILES for [(1R,3S)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl] N-methylcarbamate is CNC(=O)O[C@@H]1CCC[C@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1.

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

The InChIKey is LTDVFJCMNHNAIE-XMAXTCPOSA-N. The full InChI is InChI=1S/C27H32FN7O4/c1-27(2,38)24(28)15-32-25(36)20-14-31-22(23-8-7-18-9-16(12-29)13-33-35(18)23)11-21(20)34-17-5-4-6-19(10-17)39-26(37)30-3/h7-9,11,13-14,17,19,24,38H,4-6,10,15H2,1-3H3,(H,30,37)(H,31,34)(H,32,36)/t17-,19+,24?/m0/s1.

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

[(1R,3S)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl] N-methylcarbamate has a molecular weight of 537.60 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl] N-methylcarbamate is sourced from PubChem (CID 138704760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).