N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide

C24H31F4N5O — CID 166499965

About N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide

N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide (PubChem CID 166499965) has the molecular formula C24H31F4N5O and a molecular weight of 481.54 g/mol. Its IUPAC name is N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide.

Molecular Properties

• Compound Name: N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide
• PubChem CID: 166499965
• Molecular Formula: C24H31F4N5O
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.25
• IUPAC Name: N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide
• SMILES: N[C@H](c1cn2ncc([C@@H](NC(=O)CC3CC(F)(F)C3)C3CCC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C24H31F4N5O/c25-23(26)6-4-15(5-7-23)21(29)18-13-33-19(31-18)9-17(12-30-33)22(16-2-1-3-16)32-20(34)8-14-10-24(27,28)11-14/h9,12-16,21-22H,1-8,10-11,29H2,(H,32,34)/t21-,22-/m0/s1
• InChIKey: NFBLMMSQRNLVLV-VXKWHMMOSA-N
• XLogP: 4.95
• TPSA: 85.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide?

The IUPAC name of N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide (CID 166499965) is N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide.

What is the SMILES notation for N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide?

The canonical SMILES for N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide is N[C@H](c1cn2ncc([C@@H](NC(=O)CC3CC(F)(F)C3)C3CCC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide?

The InChIKey is NFBLMMSQRNLVLV-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H31F4N5O/c25-23(26)6-4-15(5-7-23)21(29)18-13-33-19(31-18)9-17(12-30-33)22(16-2-1-3-16)32-20(34)8-14-10-24(27,28)11-14/h9,12-16,21-22H,1-8,10-11,29H2,(H,32,34)/t21-,22-/m0/s1.

What are the key properties of N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide?

N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide has a molecular weight of 481.54 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide is sourced from PubChem (CID 166499965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).