methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

C29H33N7O4 — CID 138704378

About methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 138704378) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 138704378
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)N1CC[C@@H](CNC(=O)c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(O)(CC2)CC3)C1
• InChI: InChI=1S/C29H33N7O4/c1-40-27(38)35-11-4-19(18-35)15-32-26(37)22-17-31-24(25-3-2-21-12-20(14-30)16-33-36(21)25)13-23(22)34-28-5-8-29(39,9-6-28)10-7-28/h2-3,12-13,16-17,19,39H,4-11,15,18H2,1H3,(H,31,34)(H,32,37)/t19-,28?,29?/m0/s1
• InChIKey: KJSBSXABBXZLKJ-QFKGMHPPSA-N
• XLogP: 3.34
• TPSA: 144.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (CID 138704378) is methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@@H](CNC(=O)c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(O)(CC2)CC3)C1.

What is the InChIKey of methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is KJSBSXABBXZLKJ-QFKGMHPPSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-40-27(38)35-11-4-19(18-35)15-32-26(37)22-17-31-24(25-3-2-21-12-20(14-30)16-33-36(21)25)13-23(22)34-28-5-8-29(39,9-6-28)10-7-28/h2-3,12-13,16-17,19,39H,4-11,15,18H2,1H3,(H,31,34)(H,32,37)/t19-,28?,29?/m0/s1.

What are the key properties of methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?

methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138704378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).