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

C30H34FN7O3 — CID 138703612

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(prop-2-enoylamino)-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-(prop-2-enoylamino)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (PubChem CID 138703612) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 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-(prop-2-enoylamino)-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-(prop-2-enoylamino)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• PubChem CID: 138703612
• Molecular Formula: C30H34FN7O3
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.27
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• SMILES: C=CC(=O)NC12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2
• InChI: InChI=1S/C30H34FN7O3/c1-4-26(39)37-30-10-7-29(8-11-30,9-12-30)36-22-14-23(24-6-5-20-13-19(15-32)16-35-38(20)24)33-17-21(22)27(40)34-18-25(31)28(2,3)41/h4-6,13-14,16-17,25,41H,1,7-12,18H2,2-3H3,(H,33,36)(H,34,40)(H,37,39)/t25-,29?,30?/m1/s1
• InChIKey: AYAZNZDXYGOWHA-WDEPAJCISA-N
• XLogP: 3.67
• TPSA: 144.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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-(prop-2-enoylamino)-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-(prop-2-enoylamino)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (CID 138703612) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(prop-2-enoylamino)-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-(prop-2-enoylamino)-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-(prop-2-enoylamino)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is C=CC(=O)NC12CCC(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-(prop-2-enoylamino)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The InChIKey is AYAZNZDXYGOWHA-WDEPAJCISA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-4-26(39)37-30-10-7-29(8-11-30,9-12-30)36-22-14-23(24-6-5-20-13-19(15-32)16-35-38(20)24)33-17-21(22)27(40)34-18-25(31)28(2,3)41/h4-6,13-14,16-17,25,41H,1,7-12,18H2,2-3H3,(H,33,36)(H,34,40)(H,37,39)/t25-,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-(prop-2-enoylamino)-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-(prop-2-enoylamino)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 3.67, 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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(prop-2-enoylamino)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).