2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid

C22H28F4N4O4 — CID 175745164

IUPAC2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid
SMILESCC(C)(C)OC(=O)NC1CC(Cc2cn3ncc(C(CC(F)F)C(=O)O)cc3n2)CCC1(F)F
InChIInChI=1S/C22H28F4N4O4/c1-21(2,3)34-20(33)29-16-7-12(4-5-22(16,25)26)6-14-11-30-18(28-14)8-13(10-27-30)15(19(31)32)9-17(23)24/h8,10-12,15-17H,4-7,9H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyHRRCFYANXSQENW-UHFFFAOYSA-N
MW488.48 g/mol
LogP4.42
Rot. Bonds7

About 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid

2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid (PubChem CID 175745164) has the molecular formula C22H28F4N4O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid
PubChem CID175745164
Molecular FormulaC22H28F4N4O4
Molecular Weight488.48 g/mol
Exact Mass488.20
IUPAC Name2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid
SMILESCC(C)(C)OC(=O)NC1CC(Cc2cn3ncc(C(CC(F)F)C(=O)O)cc3n2)CCC1(F)F
InChIInChI=1S/C22H28F4N4O4/c1-21(2,3)34-20(33)29-16-7-12(4-5-22(16,25)26)6-14-11-30-18(28-14)8-13(10-27-30)15(19(31)32)9-17(23)24/h8,10-12,15-17H,4-7,9H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyHRRCFYANXSQENW-UHFFFAOYSA-N
XLogP4.42
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid with MolForge

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Related Compounds

tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
CID 157030522
2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 175745146
tert-butyl N-[[7-[amino(cyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;2-methoxy-2-methylpropane
CID 157031698
tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform
CID 157031608
tert-butyl N-[[7-[amino-(1-cyanocyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 157031809
tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 157031836
tert-butyl N-[(S)-[7-[(R)-amino(cyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500527
tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500355
tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166825223
2-(3,3-difluorocyclobutyl)-N-[(1R)-1-[2-[(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]propyl]acetamide
CID 166825725
tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500526
tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166499905

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid?
The IUPAC name of 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid (CID 175745164) is 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid.
What is the SMILES notation for 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid?
The canonical SMILES for 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid is CC(C)(C)OC(=O)NC1CC(Cc2cn3ncc(C(CC(F)F)C(=O)O)cc3n2)CCC1(F)F.
What is the InChIKey of 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid?
The InChIKey is HRRCFYANXSQENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O4/c1-21(2,3)34-20(33)29-16-7-12(4-5-22(16,25)26)6-14-11-30-18(28-14)8-13(10-27-30)15(19(31)32)9-17(23)24/h8,10-12,15-17H,4-7,9H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid?
2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid has a molecular weight of 488.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorobutanoic acid is sourced from PubChem (CID 175745164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).