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

C26H30FN7O3 — CID 138703675

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

4-[[(3S)-1-acetylpiperidin-3-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703675) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[[(3S)-1-acetylpiperidin-3-yl]amino]-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-[[(3S)-1-acetylpiperidin-3-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138703675
• Molecular Formula: C26H30FN7O3
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.24
• IUPAC Name: 4-[[(3S)-1-acetylpiperidin-3-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(=O)N1CCC[C@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
• InChI: InChI=1S/C26H30FN7O3/c1-16(35)33-8-4-5-18(15-33)32-21-10-22(23-7-6-19-9-17(11-28)12-31-34(19)23)29-13-20(21)25(36)30-14-24(27)26(2,3)37/h6-7,9-10,12-13,18,24,37H,4-5,8,14-15H2,1-3H3,(H,29,32)(H,30,36)/t18-,24+/m0/s1
• InChIKey: XXMYITIOUXFZDC-MHECFPHRSA-N
• XLogP: 2.53
• TPSA: 135.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-acetylpiperidin-3-yl]amino]-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-[[(3S)-1-acetylpiperidin-3-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703675) is 4-[[(3S)-1-acetylpiperidin-3-yl]amino]-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-[[(3S)-1-acetylpiperidin-3-yl]amino]-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-[[(3S)-1-acetylpiperidin-3-yl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(=O)N1CCC[C@H](Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.

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

The InChIKey is XXMYITIOUXFZDC-MHECFPHRSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-16(35)33-8-4-5-18(15-33)32-21-10-22(23-7-6-19-9-17(11-28)12-31-34(19)23)29-13-20(21)25(36)30-14-24(27)26(2,3)37/h6-7,9-10,12-13,18,24,37H,4-5,8,14-15H2,1-3H3,(H,29,32)(H,30,36)/t18-,24+/m0/s1.

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

4-[[(3S)-1-acetylpiperidin-3-yl]amino]-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 507.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-1-acetylpiperidin-3-yl]amino]-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 138703675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).