N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

C27H33F4N7O3 — CID 167245719

About N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167245719) has the molecular formula C27H33F4N7O3 and a molecular weight of 579.60 g/mol. Its IUPAC name is N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 167245719
• Molecular Formula: C27H33F4N7O3
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.26
• IUPAC Name: N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)COC(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C27H33F4N7O3/c1-15(2)38-20(7-10-32-38)25(40)36-24(17-5-8-27(30,31)9-6-17)19-13-37-21(34-19)11-18(12-33-37)23(16-3-4-16)35-22(39)14-41-26(28)29/h7,10-13,15-17,23-24,26H,3-6,8-9,14H2,1-2H3,(H,35,39)(H,36,40)/t23?,24-/m0/s1
• InChIKey: DXHIGKVNSHAYTJ-CGAIIQECSA-N
• XLogP: 4.61
• TPSA: 115.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167245719) is N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)COC(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is DXHIGKVNSHAYTJ-CGAIIQECSA-N. The full InChI is InChI=1S/C27H33F4N7O3/c1-15(2)38-20(7-10-32-38)25(40)36-24(17-5-8-27(30,31)9-6-17)19-13-37-21(34-19)11-18(12-33-37)23(16-3-4-16)35-22(39)14-41-26(28)29/h7,10-13,15-17,23-24,26H,3-6,8-9,14H2,1-2H3,(H,35,39)(H,36,40)/t23?,24-/m0/s1.

What are the key properties of N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 579.60 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167245719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).