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

C24H28FN7O2 — CID 138704047

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-piperidin-3-yl]amino]pyridine-3-carboxamide (PubChem CID 138704047) has the molecular formula C24H28FN7O2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-piperidin-3-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-piperidin-3-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138704047
• Molecular Formula: C24H28FN7O2
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-piperidin-3-yl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@@H]1CCCNC1
• InChI: InChI=1S/C24H28FN7O2/c1-24(2,34)22(25)14-29-23(33)18-13-28-20(9-19(18)31-16-4-3-7-27-12-16)21-6-5-17-8-15(10-26)11-30-32(17)21/h5-6,8-9,11,13,16,22,27,34H,3-4,7,12,14H2,1-2H3,(H,28,31)(H,29,33)/t16-,22-/m1/s1
• InChIKey: IUWGJWRWJCPNRR-OPAMFIHVSA-N
• XLogP: 2.27
• TPSA: 127.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-piperidin-3-yl]amino]pyridine-3-carboxamide (CID 138704047) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-piperidin-3-yl]amino]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-piperidin-3-yl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@@H]1CCCNC1.

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

The InChIKey is IUWGJWRWJCPNRR-OPAMFIHVSA-N. The full InChI is InChI=1S/C24H28FN7O2/c1-24(2,34)22(25)14-29-23(33)18-13-28-20(9-19(18)31-16-4-3-7-27-12-16)21-6-5-17-8-15(10-26)11-30-32(17)21/h5-6,8-9,11,13,16,22,27,34H,3-4,7,12,14H2,1-2H3,(H,28,31)(H,29,33)/t16-,22-/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-piperidin-3-yl]amino]pyridine-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3R)-piperidin-3-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).