6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide

C27H31FN6O3 — CID 135308011

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide (PubChem CID 135308011) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-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-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide
• PubChem CID: 135308011
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide
• SMILES: CC1(O)CC2(CC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)C2)C1
• InChI: InChI=1S/C27H31FN6O3/c1-25(2,36)23(28)13-31-24(35)19-12-30-21(22-5-4-18-6-16(10-29)11-32-34(18)22)7-20(19)33-17-8-27(9-17)14-26(3,37)15-27/h4-7,11-12,17,23,36-37H,8-9,13-15H2,1-3H3,(H,30,33)(H,31,35)/t17?,23-,26?,27?/m1/s1
• InChIKey: FVRIFUVSLXGTER-BLLHIHFKSA-N
• XLogP: 3.21
• TPSA: 135.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.21
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-[(2-hydroxy-2-methylspiro[3.3]heptan-6-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-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide (CID 135308011) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-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-[(2-hydroxy-2-methylspiro[3.3]heptan-6-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-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide is CC1(O)CC2(CC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)C2)C1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide?

The InChIKey is FVRIFUVSLXGTER-BLLHIHFKSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-25(2,36)23(28)13-31-24(35)19-12-30-21(22-5-4-18-6-16(10-29)11-32-34(18)22)7-20(19)33-17-8-27(9-17)14-26(3,37)15-27/h4-7,11-12,17,23,36-37H,8-9,13-15H2,1-3H3,(H,30,33)(H,31,35)/t17?,23-,26?,27?/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-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide has a molecular weight of 506.58 g/mol, XLogP of 3.21, 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-[(2-hydroxy-2-methylspiro[3.3]heptan-6-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 135308011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).