6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C25H22F3N7O2 — CID 135307870

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 135307870) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-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-[[5-(difluoromethyl)-3-pyridinyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 135307870
• Molecular Formula: C25H22F3N7O2
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.18
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-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)cc1Nc1cncc(C(F)F)c1
• InChI: InChI=1S/C25H22F3N7O2/c1-25(2,37)22(26)13-32-24(36)18-12-31-20(21-4-3-17-5-14(8-29)9-33-35(17)21)7-19(18)34-16-6-15(23(27)28)10-30-11-16/h3-7,9-12,22-23,37H,13H2,1-2H3,(H,31,34)(H,32,36)/t22-/m1/s1
• InChIKey: CIJWYWLLVBHLOS-JOCHJYFZSA-N
• XLogP: 4.18
• TPSA: 128.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-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-[[5-(difluoromethyl)-3-pyridinyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 135307870) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-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-[[5-(difluoromethyl)-3-pyridinyl]amino]-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-[[5-(difluoromethyl)-3-pyridinyl]amino]-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)cc1Nc1cncc(C(F)F)c1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is CIJWYWLLVBHLOS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-25(2,37)22(26)13-32-24(36)18-12-31-20(21-4-3-17-5-14(8-29)9-33-35(17)21)7-19(18)34-16-6-15(23(27)28)10-30-11-16/h3-7,9-12,22-23,37H,13H2,1-2H3,(H,31,34)(H,32,36)/t22-/m1/s1.

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 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)-4-[[5-(difluoromethyl)-3-pyridinyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 135307870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).