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

C23H24FN7O2 — CID 155423774

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

4-[[(1S)-1-cyanopropyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 155423774) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-[[(1S)-1-cyanopropyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1S)-1-cyanopropyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 155423774
• Molecular Formula: C23H24FN7O2
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.20
• IUPAC Name: 4-[[(1S)-1-cyanopropyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC[C@@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C23H24FN7O2/c1-4-15(10-26)30-18-8-19(20-6-5-16-7-14(9-25)11-29-31(16)20)27-12-17(18)22(32)28-13-21(24)23(2,3)33/h5-8,11-12,15,21,33H,4,13H2,1-3H3,(H,27,30)(H,28,32)/t15-,21?/m0/s1
• InChIKey: SKXOBEOFKLHMPI-ZDGMYTEDSA-N
• XLogP: 2.82
• TPSA: 139.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[(1S)-1-cyanopropyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 155423774) is 4-[[(1S)-1-cyanopropyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

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

The canonical SMILES for 4-[[(1S)-1-cyanopropyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC[C@@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)C(C)(C)O.

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

The InChIKey is SKXOBEOFKLHMPI-ZDGMYTEDSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-4-15(10-26)30-18-8-19(20-6-5-16-7-14(9-25)11-29-31(16)20)27-12-17(18)22(32)28-13-21(24)23(2,3)33/h5-8,11-12,15,21,33H,4,13H2,1-3H3,(H,27,30)(H,28,32)/t15-,21?/m0/s1.

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

4-[[(1S)-1-cyanopropyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-cyanopropyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 155423774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).