methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate

C29H41N7O4 — CID 170598923

About methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate

methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate (PubChem CID 170598923) has the molecular formula C29H41N7O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate
• PubChem CID: 170598923
• Molecular Formula: C29H41N7O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.32
• IUPAC Name: methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)OC)C(C)CCNC3O)ccc2n1)C1CCC(C)CC1
• InChI: InChI=1S/C29H41N7O4/c1-5-35-23(13-15-31-35)26(37)33-25(20-8-6-18(2)7-9-20)22-17-36-24(32-22)11-10-21(34-36)16-29(28(39)40-4)19(3)12-14-30-27(29)38/h10-11,13,15,17-20,25,27,30,38H,5-9,12,14,16H2,1-4H3,(H,33,37)/t18?,19?,20?,25-,27?,29?/m0/s1
• InChIKey: JODXIACCGMHWPD-CKXRRADMSA-N
• XLogP: 2.89
• TPSA: 135.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate?

The IUPAC name of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate (CID 170598923) is methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate.

What is the SMILES notation for methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate?

The canonical SMILES for methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate is CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3(C(=O)OC)C(C)CCNC3O)ccc2n1)C1CCC(C)CC1.

What is the InChIKey of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate?

The InChIKey is JODXIACCGMHWPD-CKXRRADMSA-N. The full InChI is InChI=1S/C29H41N7O4/c1-5-35-23(13-15-31-35)26(37)33-25(20-8-6-18(2)7-9-20)22-17-36-24(32-22)11-10-21(34-36)16-29(28(39)40-4)19(3)12-14-30-27(29)38/h10-11,13,15,17-20,25,27,30,38H,5-9,12,14,16H2,1-4H3,(H,33,37)/t18?,19?,20?,25-,27?,29?/m0/s1.

What are the key properties of methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate?

methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-hydroxy-4-methylpiperidine-3-carboxylate is sourced from PubChem (CID 170598923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).