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

C29H31F3N8O2 — CID 146389726

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146389726) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]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-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 146389726
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]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)cc1NC1CCC(n2nccc2C(F)F)CC1
• InChI: InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)16-35-28(41)21-15-34-23(24-8-7-20-11-17(13-33)14-37-40(20)24)12-22(21)38-18-3-5-19(6-4-18)39-25(27(31)32)9-10-36-39/h7-12,14-15,18-19,26-27,42H,3-6,16H2,1-2H3,(H,34,38)(H,35,41)/t18?,19?,26-/m1/s1
• InChIKey: ZWUKCVJIKHWCNP-LJLLCPEMSA-N
• XLogP: 4.84
• TPSA: 133.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]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-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 146389726) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]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-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]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-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]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)cc1NC1CCC(n2nccc2C(F)F)CC1.

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

The InChIKey is ZWUKCVJIKHWCNP-LJLLCPEMSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)16-35-28(41)21-15-34-23(24-8-7-20-11-17(13-33)14-37-40(20)24)12-22(21)38-18-3-5-19(6-4-18)39-25(27(31)32)9-10-36-39/h7-12,14-15,18-19,26-27,42H,3-6,16H2,1-2H3,(H,34,38)(H,35,41)/t18?,19?,26-/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 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)-4-[[4-[5-(difluoromethyl)pyrazol-1-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146389726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).