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

C58H70F2N14O9 — CID 158296510

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid (PubChem CID 158296510) has the molecular formula C58H70F2N14O9 and a molecular weight of 1145.28 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid
• PubChem CID: 158296510
• Molecular Formula: C58H70F2N14O9
• Molecular Weight: 1145.28 g/mol
• Exact Mass: 1144.54
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCNCC1.CC1(C(=O)N2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)COC1.CC1(C(=O)O)COC1
• InChI: InChI=1S/C29H34FN7O4.C24H28FN7O2.C5H8O3/c1-28(2,40)25(30)15-33-26(38)21-14-32-23(24-5-4-20-10-18(12-31)13-34-37(20)24)11-22(21)35-19-6-8-36(9-7-19)27(39)29(3)16-41-17-29;1-24(2,34)22(25)14-29-23(33)18-13-28-20(10-19(18)31-16-5-7-27-8-6-16)21-4-3-17-9-15(11-26)12-30-32(17)21;1-5(4(6)7)2-8-3-5/h4-5,10-11,13-14,19,25,40H,6-9,15-17H2,1-3H3,(H,32,35)(H,33,38);3-4,9-10,12-13,16,22,27,34H,5-8,14H2,1-2H3,(H,28,31)(H,29,33);2-3H2,1H3,(H,6,7)/t25-;22-;/m11./s1
• InChIKey: GLYZTRRGGOCCSK-GWFVJFEESA-N
• XLogP: 4.92
• TPSA: 318.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.28
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid (CID 158296510) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCNCC1.CC1(C(=O)N2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)COC1.CC1(C(=O)O)COC1.

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

The InChIKey is GLYZTRRGGOCCSK-GWFVJFEESA-N. The full InChI is InChI=1S/C29H34FN7O4.C24H28FN7O2.C5H8O3/c1-28(2,40)25(30)15-33-26(38)21-14-32-23(24-5-4-20-10-18(12-31)13-34-37(20)24)11-22(21)35-19-6-8-36(9-7-19)27(39)29(3)16-41-17-29;1-24(2,34)22(25)14-29-23(33)18-13-28-20(10-19(18)31-16-5-7-27-8-6-16)21-4-3-17-9-15(11-26)12-30-32(17)21;1-5(4(6)7)2-8-3-5/h4-5,10-11,13-14,19,25,40H,6-9,15-17H2,1-3H3,(H,32,35)(H,33,38);3-4,9-10,12-13,16,22,27,34H,5-8,14H2,1-2H3,(H,28,31)(H,29,33);2-3H2,1H3,(H,6,7)/t25-;22-;/m11./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-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid has a molecular weight of 1145.28 g/mol, XLogP of 4.92, 16 rotatable bonds, 8 hydrogen bond donors, and 19 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-[[1-(3-methyloxetane-3-carbonyl)piperidin-4-yl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(piperidin-4-ylamino)pyridine-3-carboxamide;3-methyloxetane-3-carboxylic acid is sourced from PubChem (CID 158296510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).