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

C26H41F2N5O3S — CID 166825257

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

tert-butyl N-[(S)-[7-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166825257) has the molecular formula C26H41F2N5O3S and a molecular weight of 541.71 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[7-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• PubChem CID: 166825257
• Molecular Formula: C26H41F2N5O3S
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.29
• IUPAC Name: tert-butyl N-[(S)-[7-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• SMILES: CC(C)[C@@H](N[S@@](=O)C(C)(C)C)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C26H41F2N5O3S/c1-16(2)21(32-37(35)25(6,7)8)18-13-20-30-19(15-33(20)29-14-18)22(31-23(34)36-24(3,4)5)17-9-11-26(27,28)12-10-17/h13-17,21-22,32H,9-12H2,1-8H3,(H,31,34)/t21-,22+,37+/m1/s1
• InChIKey: XUGARGRUJGRHMY-SAXHTJLASA-N
• XLogP: 5.87
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(S)-[7-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166825257) is tert-butyl N-[(S)-[7-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(S)-[7-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)[C@@H](N[S@@](=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-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The InChIKey is XUGARGRUJGRHMY-SAXHTJLASA-N. The full InChI is InChI=1S/C26H41F2N5O3S/c1-16(2)21(32-37(35)25(6,7)8)18-13-20-30-19(15-33(20)29-14-18)22(31-23(34)36-24(3,4)5)17-9-11-26(27,28)12-10-17/h13-17,21-22,32H,9-12H2,1-8H3,(H,31,34)/t21-,22+,37+/m1/s1.

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

tert-butyl N-[(S)-[7-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 541.71 g/mol, XLogP of 5.87, 7 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-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166825257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).