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

C24H28FN7O3 — CID 138704206

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3S)-morpholin-3-yl]methylamino]pyridine-3-carboxamide (PubChem CID 138704206) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3S)-morpholin-3-yl]methylamino]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-[[(3S)-morpholin-3-yl]methylamino]pyridine-3-carboxamide
• PubChem CID: 138704206
• Molecular Formula: C24H28FN7O3
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.22
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3S)-morpholin-3-yl]methylamino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC[C@H]1COCCN1
• InChI: InChI=1S/C24H28FN7O3/c1-24(2,34)22(25)13-30-23(33)18-12-29-20(8-19(18)28-11-16-14-35-6-5-27-16)21-4-3-17-7-15(9-26)10-31-32(17)21/h3-4,7-8,10,12,16,22,27,34H,5-6,11,13-14H2,1-2H3,(H,28,29)(H,30,33)/t16-,22+/m0/s1
• InChIKey: QGKPSXJPZSPCCE-KSFYIVLOSA-N
• XLogP: 1.51
• TPSA: 136.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[(3S)-morpholin-3-yl]methylamino]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-[[(3S)-morpholin-3-yl]methylamino]pyridine-3-carboxamide (CID 138704206) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3S)-morpholin-3-yl]methylamino]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-[[(3S)-morpholin-3-yl]methylamino]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-[[(3S)-morpholin-3-yl]methylamino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC[C@H]1COCCN1.

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

The InChIKey is QGKPSXJPZSPCCE-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-24(2,34)22(25)13-30-23(33)18-12-29-20(8-19(18)28-11-16-14-35-6-5-27-16)21-4-3-17-7-15(9-26)10-31-32(17)21/h3-4,7-8,10,12,16,22,27,34H,5-6,11,13-14H2,1-2H3,(H,28,29)(H,30,33)/t16-,22+/m0/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-[[(3S)-morpholin-3-yl]methylamino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(3S)-morpholin-3-yl]methylamino]pyridine-3-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 1.51, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[(3S)-morpholin-3-yl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 138704206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).