N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

C26H32ClF2N7O2 — CID 178065111

About N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 178065111) has the molecular formula C26H32ClF2N7O2 and a molecular weight of 548.04 g/mol. Its IUPAC name is N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 178065111
• Molecular Formula: C26H32ClF2N7O2
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.23
• IUPAC Name: N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C)CNC3=O)c(Cl)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C26H32ClF2N7O2/c1-3-35-21(6-9-31-35)25(38)33-23(16-4-7-26(28,29)8-5-16)20-14-36-22(32-20)12-18(27)19(34-36)11-17-10-15(2)13-30-24(17)37/h6,9,12,14-17,23H,3-5,7-8,10-11,13H2,1-2H3,(H,30,37)(H,33,38)/t15-,17?,23+/m1/s1
• InChIKey: QTRKQIBIJBYZSQ-GPZDVBLMSA-N
• XLogP: 4.21
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (CID 178065111) is N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C)CNC3=O)c(Cl)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is QTRKQIBIJBYZSQ-GPZDVBLMSA-N. The full InChI is InChI=1S/C26H32ClF2N7O2/c1-3-35-21(6-9-31-35)25(38)33-23(16-4-7-26(28,29)8-5-16)20-14-36-22(32-20)12-18(27)19(34-36)11-17-10-15(2)13-30-24(17)37/h6,9,12,14-17,23H,3-5,7-8,10-11,13H2,1-2H3,(H,30,37)(H,33,38)/t15-,17?,23+/m1/s1.

What are the key properties of N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 548.04 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 178065111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).