N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide

C₂₈H₃₃F₆N₇O₄ — CID 157030963

About N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide

N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide (PubChem CID 157030963) has the molecular formula C₂₈H₃₃F₆N₇O₄ and a molecular weight of 645.61 g/mol. Its IUPAC name is N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 157030963
• Molecular Formula: C₂₈H₃₃F₆N₇O₄
• Molecular Weight: 645.61 g/mol
• Exact Mass: 645.25
• IUPAC Name: N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide
• SMILES: CC(C)[C@H](NC(=O)CC1CC(F)(F)C1)c1cnn2cc([C@@H](NC(=O)c3nonc3OCC(F)F)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C28H33F6N7O4/c1-14(2)22(37-21(42)7-15-9-28(33,34)10-15)17-8-20-36-18(12-41(20)35-11-17)23(16-3-5-27(31,32)6-4-16)38-25(43)24-26(40-45-39-24)44-13-19(29)30/h8,11-12,14-16,19,22-23H,3-7,9-10,13H2,1-2H3,(H,37,42)(H,38,43)/t22-,23-/m0/s1
• InChIKey: KDFCEGKPKYWCTC-GOTSBHOMSA-N
• XLogP: 5.30
• TPSA: 136.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide (CID 157030963) is N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide is CC(C)[C@H](NC(=O)CC1CC(F)(F)C1)c1cnn2cc([C@@H](NC(=O)c3nonc3OCC(F)F)C3CCC(F)(F)CC3)nc2c1.

What is the InChIKey of N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is KDFCEGKPKYWCTC-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H33F6N7O4/c1-14(2)22(37-21(42)7-15-9-28(33,34)10-15)17-8-20-36-18(12-41(20)35-11-17)23(16-3-5-27(31,32)6-4-16)38-25(43)24-26(40-45-39-24)44-13-19(29)30/h8,11-12,14-16,19,22-23H,3-7,9-10,13H2,1-2H3,(H,37,42)(H,38,43)/t22-,23-/m0/s1.

What are the key properties of N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide?

N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 645.61 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 157030963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157030963 — identifiers, structure, computed properties (public domain)

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