tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

C26H33F5N6O4 — CID 177311072

About tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 177311072) has the molecular formula C26H33F5N6O4 and a molecular weight of 588.58 g/mol. Its IUPAC name is tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
• PubChem CID: 177311072
• Molecular Formula: C26H33F5N6O4
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.25
• IUPAC Name: tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
• SMILES: COC[C@H](c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(=C(F)F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
• InChI: InChI=1S/C26H33F5N6O4/c1-25(2,3)41-24(39)35-21(14-5-7-15(8-6-14)22(27)28)17-11-37-20(33-17)9-16(10-32-37)18(13-40-4)36-12-19(26(29,30)31)34-23(36)38/h9-11,14,18-19,21H,5-8,12-13H2,1-4H3,(H,34,38)(H,35,39)/t18-,19+,21+/m1/s1
• InChIKey: NHIRAXUOSCAVKJ-DYXWJJEUSA-N
• XLogP: 5.28
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 177311072) is tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is COC[C@H](c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(=C(F)F)CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O.

What is the InChIKey of tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

The InChIKey is NHIRAXUOSCAVKJ-DYXWJJEUSA-N. The full InChI is InChI=1S/C26H33F5N6O4/c1-25(2,3)41-24(39)35-21(14-5-7-15(8-6-14)22(27)28)17-11-37-20(33-17)9-16(10-32-37)18(13-40-4)36-12-19(26(29,30)31)34-23(36)38/h9-11,14,18-19,21H,5-8,12-13H2,1-4H3,(H,34,38)(H,35,39)/t18-,19+,21+/m1/s1.

What are the key properties of tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?

tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 588.58 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(S)-[4-(difluoromethylidene)cyclohexyl]-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 177311072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).