tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C24H37F2N5O3S — CID 157031836

About tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 157031836) has the molecular formula C24H37F2N5O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• PubChem CID: 157031836
• Molecular Formula: C24H37F2N5O3S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.26
• IUPAC Name: tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• SMILES: C[C@H](NS(=O)C(C)(C)C)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C24H37F2N5O3S/c1-15(30-35(33)23(5,6)7)17-12-19-28-18(14-31(19)27-13-17)20(29-21(32)34-22(2,3)4)16-8-10-24(25,26)11-9-16/h12-16,20,30H,8-11H2,1-7H3,(H,29,32)/t15-,20-,35?/m0/s1
• InChIKey: VBADPHJAOULUJU-OTLCLAKNSA-N
• XLogP: 5.23
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 157031836) is tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is C[C@H](NS(=O)C(C)(C)C)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1.

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

The InChIKey is VBADPHJAOULUJU-OTLCLAKNSA-N. The full InChI is InChI=1S/C24H37F2N5O3S/c1-15(30-35(33)23(5,6)7)17-12-19-28-18(14-31(19)27-13-17)20(29-21(32)34-22(2,3)4)16-8-10-24(25,26)11-9-16/h12-16,20,30H,8-11H2,1-7H3,(H,29,32)/t15-,20-,35?/m0/s1.

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

tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 513.66 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 157031836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).