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Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane

C27H38F4N6O3 — CID 157030821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACacetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
SMILESCC#N.CC(C)(C)OC(=O)NCc1cn2ncc(CNC(=O)CC3CC(F)(F)C3)cc2n1.FC1(F)CCCCC1
InChIInChI=1S/C19H25F2N5O3.C6H10F2.C2H3N/c1-18(2,3)29-17(28)23-10-14-11-26-15(25-14)4-13(9-24-26)8-22-16(27)5-12-6-19(20,21)7-12;7-6(8)4-2-1-3-5-6;1-2-3/h4,9,11-12H,5-8,10H2,1-3H3,(H,22,27)(H,23,28);1-5H2;1H3
InChIKeyJSRDLDVFMXWQOC-UHFFFAOYSA-N
MW570.63 g/mol
LogP5.92
Rot. Bonds6

About Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane

Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane (PubChem CID 157030821) has the molecular formula C27H38F4N6O3 and a molecular weight of 570.63 g/mol. Its IUPAC name is acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane.

Molecular Properties

Compound NameAcetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
PubChem CID157030821
Molecular FormulaC27H38F4N6O3
Molecular Weight570.63 g/mol
Exact Mass570.29
IUPAC Nameacetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
SMILESCC#N.CC(C)(C)OC(=O)NCc1cn2ncc(CNC(=O)CC3CC(F)(F)C3)cc2n1.FC1(F)CCCCC1
InChIInChI=1S/C19H25F2N5O3.C6H10F2.C2H3N/c1-18(2,3)29-17(28)23-10-14-11-26-15(25-14)4-13(9-24-26)8-22-16(27)5-12-6-19(20,21)7-12;7-6(8)4-2-1-3-5-6;1-2-3/h4,9,11-12H,5-8,10H2,1-3H3,(H,22,27)(H,23,28);1-5H2;1H3
InChIKeyJSRDLDVFMXWQOC-UHFFFAOYSA-N
XLogP5.92
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane?
The IUPAC name of Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane (CID 157030821) is acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane.
What is the SMILES notation for Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane?
The canonical SMILES for Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane is CC#N.CC(C)(C)OC(=O)NCc1cn2ncc(CNC(=O)CC3CC(F)(F)C3)cc2n1.FC1(F)CCCCC1.
What is the InChIKey of Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane?
The InChIKey is JSRDLDVFMXWQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O3.C6H10F2.C2H3N/c1-18(2,3)29-17(28)23-10-14-11-26-15(25-14)4-13(9-24-26)8-22-16(27)5-12-6-19(20,21)7-12;7-6(8)4-2-1-3-5-6;1-2-3/h4,9,11-12H,5-8,10H2,1-3H3,(H,22,27)(H,23,28);1-5H2;1H3.
What are the key properties of Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane?
Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane has a molecular weight of 570.63 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane is sourced from PubChem (CID 157030821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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