6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide

C30H35FN6O3 — CID 147687574

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (PubChem CID 147687574) has the molecular formula C30H35FN6O3 and a molecular weight of 546.65 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• PubChem CID: 147687574
• Molecular Formula: C30H35FN6O3
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.28
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• SMILES: CC(=O)CC12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2
• InChI: InChI=1S/C30H35FN6O3/c1-19(38)14-29-6-9-30(10-7-29,11-8-29)36-23-13-24(25-5-4-21-12-20(15-32)16-35-37(21)25)33-17-22(23)27(39)34-18-26(31)28(2,3)40/h4-5,12-13,16-17,26,40H,6-11,14,18H2,1-3H3,(H,33,36)(H,34,39)/t26-,29?,30?/m1/s1
• InChIKey: GQIFTVTYBRXPDW-YTJKGUGLSA-N
• XLogP: 4.59
• TPSA: 132.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.59
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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (CID 147687574) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is CC(=O)CC12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The InChIKey is GQIFTVTYBRXPDW-YTJKGUGLSA-N. The full InChI is InChI=1S/C30H35FN6O3/c1-19(38)14-29-6-9-30(10-7-29,11-8-29)36-23-13-24(25-5-4-21-12-20(15-32)16-35-37(21)25)33-17-22(23)27(39)34-18-26(31)28(2,3)40/h4-5,12-13,16-17,26,40H,6-11,14,18H2,1-3H3,(H,33,36)(H,34,39)/t26-,29?,30?/m1/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-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 4.59, 9 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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxopropyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 147687574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).