tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C28H43F2N5O4S — CID 166499878

About tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166499878) has the molecular formula C28H43F2N5O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• PubChem CID: 166499878
• Molecular Formula: C28H43F2N5O4S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.30
• IUPAC Name: tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](N[S@@](=O)C(C)(C)C)C3CCOCC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H43F2N5O4S/c1-26(2,3)39-25(36)33-24(18-7-11-28(29,30)12-8-18)21-17-35-22(32-21)15-20(16-31-35)23(19-9-13-38-14-10-19)34-40(37)27(4,5)6/h15-19,23-24,34H,7-14H2,1-6H3,(H,33,36)/t23-,24+,40+/m1/s1
• InChIKey: ONVGOXBUKCYKEX-AIIVKKGCSA-N
• XLogP: 5.64
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166499878) is tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](N[S@@](=O)C(C)(C)C)C3CCOCC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The InChIKey is ONVGOXBUKCYKEX-AIIVKKGCSA-N. The full InChI is InChI=1S/C28H43F2N5O4S/c1-26(2,3)39-25(36)33-24(18-7-11-28(29,30)12-8-18)21-17-35-22(32-21)15-20(16-31-35)23(19-9-13-38-14-10-19)34-40(37)27(4,5)6/h15-19,23-24,34H,7-14H2,1-6H3,(H,33,36)/t23-,24+,40+/m1/s1.

What are the key properties of tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 583.75 g/mol, XLogP of 5.64, 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)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166499878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).