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

C31H36FN7O3 — CID 138703921

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 138703921) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 138703921
• Molecular Formula: C31H36FN7O3
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.29
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(NC(=O)C3CC3)(CC1)CC2
• InChI: InChI=1S/C31H36FN7O3/c1-29(2,42)26(32)18-35-28(41)22-17-34-24(25-6-5-21-13-19(15-33)16-36-39(21)25)14-23(22)37-30-7-10-31(11-8-30,12-9-30)38-27(40)20-3-4-20/h5-6,13-14,16-17,20,26,42H,3-4,7-12,18H2,1-2H3,(H,34,37)(H,35,41)(H,38,40)
• InChIKey: BDJTXRXBULLCAS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 144.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 138703921) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(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-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(NC(=O)C3CC3)(CC1)CC2.

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

The InChIKey is BDJTXRXBULLCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3/c1-29(2,42)26(32)18-35-28(41)22-17-34-24(25-6-5-21-13-19(15-33)16-36-39(21)25)14-23(22)37-30-7-10-31(11-8-30,12-9-30)38-27(40)20-3-4-20/h5-6,13-14,16-17,20,26,42H,3-4,7-12,18H2,1-2H3,(H,34,37)(H,35,41)(H,38,40).

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 573.67 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 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-[[4-(cyclopropanecarbonylamino)-1-bicyclo[2.2.2]octanyl]amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 138703921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).