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

C26H36F5N5O3 — CID 166500504

IUPACtert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESCC(C)C(NC(=O)CCC(F)(F)F)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C26H36F5N5O3/c1-15(2)21(34-20(37)8-11-26(29,30)31)17-12-19-33-18(14-36(19)32-13-17)22(35-23(38)39-24(3,4)5)16-6-9-25(27,28)10-7-16/h12-16,21-22H,6-11H2,1-5H3,(H,34,37)(H,35,38)/t21?,22-/m0/s1
InChIKeyUVMLRHIVOMIBDX-KEKNWZKVSA-N
MW561.60 g/mol
LogP6.28
Rot. Bonds8

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

tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 166500504) has the molecular formula C26H36F5N5O3 and a molecular weight of 561.60 g/mol. Its IUPAC name is tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
PubChem CID166500504
Molecular FormulaC26H36F5N5O3
Molecular Weight561.60 g/mol
Exact Mass561.27
IUPAC Nametert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESCC(C)C(NC(=O)CCC(F)(F)F)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C26H36F5N5O3/c1-15(2)21(34-20(37)8-11-26(29,30)31)17-12-19-33-18(14-36(19)32-13-17)22(35-23(38)39-24(3,4)5)16-6-9-25(27,28)10-7-16/h12-16,21-22H,6-11H2,1-5H3,(H,34,37)(H,35,38)/t21?,22-/m0/s1
InChIKeyUVMLRHIVOMIBDX-KEKNWZKVSA-N
XLogP6.28
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 166500504) is tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is CC(C)C(NC(=O)CCC(F)(F)F)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1.
What is the InChIKey of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The InChIKey is UVMLRHIVOMIBDX-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H36F5N5O3/c1-15(2)21(34-20(37)8-11-26(29,30)31)17-12-19-33-18(14-36(19)32-13-17)22(35-23(38)39-24(3,4)5)16-6-9-25(27,28)10-7-16/h12-16,21-22H,6-11H2,1-5H3,(H,34,37)(H,35,38)/t21?,22-/m0/s1.
What are the key properties of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 561.60 g/mol, XLogP of 6.28, 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)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 166500504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).