4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C25H28FN7O3 — CID 138703964

About 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703964) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138703964
• Molecular Formula: C25H28FN7O3
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.22
• IUPAC Name: 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(=O)N1CC[C@H]1CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O
• InChI: InChI=1S/C25H28FN7O3/c1-15(34)32-7-6-18(32)12-28-20-9-21(22-5-4-17-8-16(10-27)11-31-33(17)22)29-13-19(20)24(35)30-14-23(26)25(2,3)36/h4-5,8-9,11,13,18,23,36H,6-7,12,14H2,1-3H3,(H,28,29)(H,30,35)/t18-,23+/m0/s1
• InChIKey: FOPKCVRAXJVOOV-FDDCHVKYSA-N
• XLogP: 2.14
• TPSA: 135.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703964) is 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(=O)N1CC[C@H]1CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.

What is the InChIKey of 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is FOPKCVRAXJVOOV-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-15(34)32-7-6-18(32)12-28-20-9-21(22-5-4-17-8-16(10-27)11-31-33(17)22)29-13-19(20)24(35)30-14-23(26)25(2,3)36/h4-5,8-9,11,13,18,23,36H,6-7,12,14H2,1-3H3,(H,28,29)(H,30,35)/t18-,23+/m0/s1.

What are the key properties of 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-acetylazetidin-2-yl]methylamino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).