N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide

C28H39F5N8O3 — CID 177146938

About N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide

N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide (PubChem CID 177146938) has the molecular formula C28H39F5N8O3 and a molecular weight of 630.66 g/mol. Its IUPAC name is N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide
• PubChem CID: 177146938
• Molecular Formula: C28H39F5N8O3
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.31
• IUPAC Name: N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide
• SMILES: COCCCCn1nccc1C(=O)N[C@H](c1cn2ncc([C@@H](COC)NC[C@H](N)C(F)(F)F)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H39F5N8O3/c1-43-12-4-3-11-40-22(7-10-36-40)26(42)39-25(18-5-8-27(29,30)9-6-18)20-16-41-24(38-20)13-19(14-37-41)21(17-44-2)35-15-23(34)28(31,32)33/h7,10,13-14,16,18,21,23,25,35H,3-6,8-9,11-12,15,17,34H2,1-2H3,(H,39,42)/t21-,23+,25+/m1/s1
• InChIKey: NJHCCKVKNFFSRM-VTZPFEBOSA-N
• XLogP: 3.82
• TPSA: 133.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide (CID 177146938) is N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide is COCCCCn1nccc1C(=O)N[C@H](c1cn2ncc([C@@H](COC)NC[C@H](N)C(F)(F)F)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide?

The InChIKey is NJHCCKVKNFFSRM-VTZPFEBOSA-N. The full InChI is InChI=1S/C28H39F5N8O3/c1-43-12-4-3-11-40-22(7-10-36-40)26(42)39-25(18-5-8-27(29,30)9-6-18)20-16-41-24(38-20)13-19(14-37-41)21(17-44-2)35-15-23(34)28(31,32)33/h7,10,13-14,16,18,21,23,25,35H,3-6,8-9,11-12,15,17,34H2,1-2H3,(H,39,42)/t21-,23+,25+/m1/s1.

What are the key properties of N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide?

N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide has a molecular weight of 630.66 g/mol, XLogP of 3.82, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(1S)-1-[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(4-methoxybutyl)pyrazole-3-carboxamide is sourced from PubChem (CID 177146938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).