N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

C28H39N7O2 — CID 170397145

About N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170397145) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 170397145
• Molecular Formula: C28H39N7O2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.32
• IUPAC Name: N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3CC(C)(C)CNC3=O)ccc2n1)C1CCC(C)CC1
• InChI: InChI=1S/C28H39N7O2/c1-5-34-23(12-13-30-34)27(37)32-25(19-8-6-18(2)7-9-19)22-16-35-24(31-22)11-10-21(33-35)14-20-15-28(3,4)17-29-26(20)36/h10-13,16,18-20,25H,5-9,14-15,17H2,1-4H3,(H,29,36)(H,32,37)/t18?,19?,20?,25-/m0/s1
• InChIKey: SNMFDXPNRQXXOW-RPMAUJEDSA-N
• XLogP: 3.95
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (CID 170397145) is N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3CC(C)(C)CNC3=O)ccc2n1)C1CCC(C)CC1.

What is the InChIKey of N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is SNMFDXPNRQXXOW-RPMAUJEDSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-5-34-23(12-13-30-34)27(37)32-25(19-8-6-18(2)7-9-19)22-16-35-24(31-22)11-10-21(33-35)14-20-15-28(3,4)17-29-26(20)36/h10-13,16,18-20,25H,5-9,14-15,17H2,1-4H3,(H,29,36)(H,32,37)/t18?,19?,20?,25-/m0/s1.

What are the key properties of N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 505.67 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170397145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).