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

C28H30F3N9O2 — CID 146435662

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[3-(difluoromethyl)-1,2,4-triazol-4-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-[3-(difluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146435662) has the molecular formula C28H30F3N9O2 and a molecular weight of 581.60 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[3-(difluoromethyl)-1,2,4-triazol-4-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-[3-(difluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 146435662
• Molecular Formula: C28H30F3N9O2
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.25
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[3-(difluoromethyl)-1,2,4-triazol-4-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(n2cnnc2C(F)F)CC1
• InChI: InChI=1S/C28H30F3N9O2/c1-28(2,42)24(29)14-34-27(41)20-13-33-22(23-8-7-19-9-16(11-32)12-36-40(19)23)10-21(20)37-17-3-5-18(6-4-17)39-15-35-38-26(39)25(30)31/h7-10,12-13,15,17-18,24-25,42H,3-6,14H2,1-2H3,(H,33,37)(H,34,41)/t17?,18?,24-/m1/s1
• InChIKey: DITBKTGXUUQEIV-YOHDVBOVSA-N
• XLogP: 4.23
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.23
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-[[4-[3-(difluoromethyl)-1,2,4-triazol-4-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-[3-(difluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 146435662) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[3-(difluoromethyl)-1,2,4-triazol-4-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-[3-(difluoromethyl)-1,2,4-triazol-4-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-[3-(difluoromethyl)-1,2,4-triazol-4-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(n2cnnc2C(F)F)CC1.

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

The InChIKey is DITBKTGXUUQEIV-YOHDVBOVSA-N. The full InChI is InChI=1S/C28H30F3N9O2/c1-28(2,42)24(29)14-34-27(41)20-13-33-22(23-8-7-19-9-16(11-32)12-36-40(19)23)10-21(20)37-17-3-5-18(6-4-17)39-15-35-38-26(39)25(30)31/h7-10,12-13,15,17-18,24-25,42H,3-6,14H2,1-2H3,(H,33,37)(H,34,41)/t17?,18?,24-/m1/s1.

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[3-(difluoromethyl)-1,2,4-triazol-4-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-[3-(difluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 581.60 g/mol, XLogP of 4.23, 9 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-[[4-[3-(difluoromethyl)-1,2,4-triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146435662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).