N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide

C56H61F13N12O6 — CID 157030653

About N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide (PubChem CID 157030653) has the molecular formula C56H61F13N12O6 and a molecular weight of 1245.16 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide
• PubChem CID: 157030653
• Molecular Formula: C56H61F13N12O6
• Molecular Weight: 1245.16 g/mol
• Exact Mass: 1244.46
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide
• SMILES: CC(CC(CC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3conc3CCC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1)C(F)(F)F)c1nocc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C56H61F13N12O6/c1-28(45-37(27-87-79-45)51(85)77-49(32-8-14-53(59,60)15-9-32)40-25-81-41(73-40)19-33(22-70-81)46(29-2-3-29)74-43(82)11-17-55(64,65)66)18-35(56(67,68)69)21-44(83)75-47(30-4-5-30)34-20-42-72-39(24-80(42)71-23-34)48(31-6-12-52(57,58)13-7-31)76-50(84)36-26-86-78-38(36)10-16-54(61,62)63/h19-20,22-32,35,46-49H,2-18,21H2,1H3,(H,74,82)(H,75,83)(H,76,84)(H,77,85)/t28?,35?,46-,47-,48+,49+/m1/s1
• InChIKey: ZNQOMMNLBCYMEZ-NIABVJMWSA-N
• XLogP: 12.08
• TPSA: 228.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.16
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide (CID 157030653) is N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide is CC(CC(CC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3conc3CCC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1)C(F)(F)F)c1nocc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide?

The InChIKey is ZNQOMMNLBCYMEZ-NIABVJMWSA-N. The full InChI is InChI=1S/C56H61F13N12O6/c1-28(45-37(27-87-79-45)51(85)77-49(32-8-14-53(59,60)15-9-32)40-25-81-41(73-40)19-33(22-70-81)46(29-2-3-29)74-43(82)11-17-55(64,65)66)18-35(56(67,68)69)21-44(83)75-47(30-4-5-30)34-20-42-72-39(24-80(42)71-23-34)48(31-6-12-52(57,58)13-7-31)76-50(84)36-26-86-78-38(36)10-16-54(61,62)63/h19-20,22-32,35,46-49H,2-18,21H2,1H3,(H,74,82)(H,75,83)(H,76,84)(H,77,85)/t28?,35?,46-,47-,48+,49+/m1/s1.

What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide?

N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide has a molecular weight of 1245.16 g/mol, XLogP of 12.08, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclopropyl-[[5-[4-[[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamoyl]-1,2-oxazol-3-yl]-3-(trifluoromethyl)hexanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 157030653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).