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

C25H28FN7O4 — CID 138703581

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

[(1R,2R)-2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclopropyl] N-ethylcarbamate (PubChem CID 138703581) has the molecular formula C25H28FN7O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is [(1R,2R)-2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclopropyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(1R,2R)-2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclopropyl] N-ethylcarbamate
• PubChem CID: 138703581
• Molecular Formula: C25H28FN7O4
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: [(1R,2R)-2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclopropyl] N-ethylcarbamate
• SMILES: CCNC(=O)O[C@@H]1C[C@H]1Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C25H28FN7O4/c1-4-28-24(35)37-21-9-19(21)32-17-8-18(20-6-5-15-7-14(10-27)11-31-33(15)20)29-12-16(17)23(34)30-13-22(26)25(2,3)36/h5-8,11-12,19,21-22,36H,4,9,13H2,1-3H3,(H,28,35)(H,29,32)(H,30,34)/t19-,21-,22?/m1/s1
• InChIKey: KZQVKOSMIZJEGL-ZJBPFHOOSA-N
• XLogP: 2.41
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1R,2R)-2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclopropyl] N-ethylcarbamate (CID 138703581) is [(1R,2R)-2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclopropyl] N-ethylcarbamate.

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

The canonical SMILES for [(1R,2R)-2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclopropyl] N-ethylcarbamate is CCNC(=O)O[C@@H]1C[C@H]1Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)C(C)(C)O.

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

The InChIKey is KZQVKOSMIZJEGL-ZJBPFHOOSA-N. The full InChI is InChI=1S/C25H28FN7O4/c1-4-28-24(35)37-21-9-19(21)32-17-8-18(20-6-5-15-7-14(10-27)11-31-33(15)20)29-12-16(17)23(34)30-13-22(26)25(2,3)36/h5-8,11-12,19,21-22,36H,4,9,13H2,1-3H3,(H,28,35)(H,29,32)(H,30,34)/t19-,21-,22?/m1/s1.

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

[(1R,2R)-2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclopropyl] N-ethylcarbamate has a molecular weight of 509.54 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclopropyl] N-ethylcarbamate is sourced from PubChem (CID 138703581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).