N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide

C33H37N7OS — CID 153459382

About N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide (PubChem CID 153459382) has the molecular formula C33H37N7OS and a molecular weight of 579.77 g/mol. Its IUPAC name is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide
• PubChem CID: 153459382
• Molecular Formula: C33H37N7OS
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.28
• IUPAC Name: N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(c2ncc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC34CCC(C)(CC3)CC4)s2)CC1
• InChI: InChI=1S/C33H37N7OS/c1-21(41)38-24-5-3-23(4-6-24)31-36-20-30(42-31)26-19-35-28(29-8-7-25-15-22(17-34)18-37-40(25)29)16-27(26)39-33-12-9-32(2,10-13-33)11-14-33/h7-8,15-16,18-20,23-24H,3-6,9-14H2,1-2H3,(H,35,39)(H,38,41)
• InChIKey: XNMHSPLFIPVXEE-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 108.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide?

The IUPAC name of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide (CID 153459382) is N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide.

What is the SMILES notation for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide?

The canonical SMILES for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide is CC(=O)NC1CCC(c2ncc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC34CCC(C)(CC3)CC4)s2)CC1.

What is the InChIKey of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide?

The InChIKey is XNMHSPLFIPVXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7OS/c1-21(41)38-24-5-3-23(4-6-24)31-36-20-30(42-31)26-19-35-28(29-8-7-25-15-22(17-34)18-37-40(25)29)16-27(26)39-33-12-9-32(2,10-13-33)11-14-33/h7-8,15-16,18-20,23-24H,3-6,9-14H2,1-2H3,(H,35,39)(H,38,41).

What are the key properties of N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide?

N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide has a molecular weight of 579.77 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-methyl-1-bicyclo[2.2.2]octanyl)amino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclohexyl]acetamide is sourced from PubChem (CID 153459382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).