6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C26H24FN7O4 — CID 138703744

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703744) has the molecular formula C26H24FN7O4 and a molecular weight of 517.52 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138703744
• Molecular Formula: C26H24FN7O4
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.19
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc2c(c1)OCCO2
• InChI: InChI=1S/C26H24FN7O4/c1-26(2,36)23(27)14-30-24(35)18-13-29-20(21-4-3-17-7-15(10-28)11-32-34(17)21)9-19(18)33-16-8-22-25(31-12-16)38-6-5-37-22/h3-4,7-9,11-13,23,36H,5-6,14H2,1-2H3,(H,29,33)(H,30,35)/t23-/m1/s1
• InChIKey: YGKSZAPEKQTZJO-HSZRJFAPSA-N
• XLogP: 3.02
• TPSA: 146.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703744) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnc2c(c1)OCCO2.

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

The InChIKey is YGKSZAPEKQTZJO-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24FN7O4/c1-26(2,36)23(27)14-30-24(35)18-13-29-20(21-4-3-17-7-15(10-28)11-32-34(17)21)9-19(18)33-16-8-22-25(31-12-16)38-6-5-37-22/h3-4,7-9,11-13,23,36H,5-6,14H2,1-2H3,(H,29,33)(H,30,35)/t23-/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 517.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).