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

C24H32F5N5O3 — CID 166500364

IUPACtert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESC[C@@H](NC(=O)CCC(F)(F)F)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C24H32F5N5O3/c1-14(31-19(35)7-10-24(27,28)29)16-11-18-32-17(13-34(18)30-12-16)20(33-21(36)37-22(2,3)4)15-5-8-23(25,26)9-6-15/h11-15,20H,5-10H2,1-4H3,(H,31,35)(H,33,36)/t14-,20+/m1/s1
InChIKeyHCMOYZFFZDOILS-VLIAUNLRSA-N
MW533.54 g/mol
LogP5.64
Rot. Bonds7

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

tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 166500364) has the molecular formula C24H32F5N5O3 and a molecular weight of 533.54 g/mol. Its IUPAC name is tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
PubChem CID166500364
Molecular FormulaC24H32F5N5O3
Molecular Weight533.54 g/mol
Exact Mass533.24
IUPAC Nametert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESC[C@@H](NC(=O)CCC(F)(F)F)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C24H32F5N5O3/c1-14(31-19(35)7-10-24(27,28)29)16-11-18-32-17(13-34(18)30-12-16)20(33-21(36)37-22(2,3)4)15-5-8-23(25,26)9-6-15/h11-15,20H,5-10H2,1-4H3,(H,31,35)(H,33,36)/t14-,20+/m1/s1
InChIKeyHCMOYZFFZDOILS-VLIAUNLRSA-N
XLogP5.64
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118696966
tert-Butyl 1-(6-((R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-ylcarbamoyl)piperidin-3-ylcarbamate
CID 58334502
tert-butyl N-[1-[[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]carbamoyl]piperidin-4-yl]carbamate
CID 58334525
US10213427, Example 65
CID 88574032
US10213427, Example 61
CID 88574033
US10213427, Example 62
CID 88574035
US10213427, Example 54
CID 88574099
US10213427, Example 56
CID 88574128
US10213427, Example 55
CID 90368066
US10213427, Example 60
CID 90368081
tert-butyl 4-(4-(3-((4-methylbenzyl)carbamoyl)azetidin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl)-3,6-dihydropyridine-1(2H)-carboxylate
CID 118693298
(E)-3-cyclopropyl-N-((S)-(4,4-difluorocyclohexyl)(7-((S)-2-methoxy-1-((S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl)ethyl)imidazo[1,2-b]pyridazin-2-yl)methyl)-2-fluoroacrylamide
CID 172011861

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 166500364) is tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is C[C@@H](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-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The InChIKey is HCMOYZFFZDOILS-VLIAUNLRSA-N. The full InChI is InChI=1S/C24H32F5N5O3/c1-14(31-19(35)7-10-24(27,28)29)16-11-18-32-17(13-34(18)30-12-16)20(33-21(36)37-22(2,3)4)15-5-8-23(25,26)9-6-15/h11-15,20H,5-10H2,1-4H3,(H,31,35)(H,33,36)/t14-,20+/m1/s1.
What are the key properties of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 533.54 g/mol, XLogP of 5.64, 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)-(4,4-difluorocyclohexyl)-[7-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 166500364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).