tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C28H38F5N5O3 — CID 167526201

About tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 167526201) has the molecular formula C28H38F5N5O3 and a molecular weight of 587.63 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• PubChem CID: 167526201
• Molecular Formula: C28H38F5N5O3
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.29
• IUPAC Name: tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• SMILES: CC(CC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1)C1CCC1)C(F)(F)F
• InChI: InChI=1S/C28H38F5N5O3/c1-16(28(31,32)33)12-22(39)36-23(17-6-5-7-17)19-13-21-35-20(15-38(21)34-14-19)24(37-25(40)41-26(2,3)4)18-8-10-27(29,30)11-9-18/h13-18,23-24H,5-12H2,1-4H3,(H,36,39)(H,37,40)/t16?,23-,24+/m1/s1
• InChIKey: HZHKJNRTPFDSOQ-FYYIJISZSA-N
• XLogP: 6.67
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 167526201) is tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]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)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(CC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1)C1CCC1)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The InChIKey is HZHKJNRTPFDSOQ-FYYIJISZSA-N. The full InChI is InChI=1S/C28H38F5N5O3/c1-16(28(31,32)33)12-22(39)36-23(17-6-5-7-17)19-13-21-35-20(15-38(21)34-14-19)24(37-25(40)41-26(2,3)4)18-8-10-27(29,30)11-9-18/h13-18,23-24H,5-12H2,1-4H3,(H,36,39)(H,37,40)/t16?,23-,24+/m1/s1.

What are the key properties of tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 587.63 g/mol, XLogP of 6.67, 8 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-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 167526201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).