methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate

C29H34FN7O4 — CID 139316129

About methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate

methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 139316129) has the molecular formula C29H34FN7O4 and a molecular weight of 563.63 g/mol. Its IUPAC name is methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 139316129
• Molecular Formula: C29H34FN7O4
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.27
• IUPAC Name: methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: COC(=O)NC12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2
• InChI: InChI=1S/C29H34FN7O4/c1-27(2,40)24(30)17-33-25(38)20-16-32-22(23-5-4-19-12-18(14-31)15-34-37(19)23)13-21(20)35-28-6-9-29(10-7-28,11-8-28)36-26(39)41-3/h4-5,12-13,15-16,24,40H,6-11,17H2,1-3H3,(H,32,35)(H,33,38)(H,36,39)/t24-,28?,29?/m1/s1
• InChIKey: VIBQKHOXZQBYNP-DBUALKDLSA-N
• XLogP: 3.72
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?

The IUPAC name of methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate (CID 139316129) is methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate.

What is the SMILES notation for methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?

The canonical SMILES for methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate is COC(=O)NC12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2.

What is the InChIKey of methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is VIBQKHOXZQBYNP-DBUALKDLSA-N. The full InChI is InChI=1S/C29H34FN7O4/c1-27(2,40)24(30)17-33-25(38)20-16-32-22(23-5-4-19-12-18(14-31)15-34-37(19)23)13-21(20)35-28-6-9-29(10-7-28,11-8-28)36-26(39)41-3/h4-5,12-13,15-16,24,40H,6-11,17H2,1-3H3,(H,32,35)(H,33,38)(H,36,39)/t24-,28?,29?/m1/s1.

What are the key properties of methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate?

methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 563.63 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 139316129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).