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

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 Name: 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
• Molecular Formula: C27H38F4N6O3
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.29
• IUPAC Name: acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
• SMILES: CC#N.CC(C)(C)OC(=O)NCc1cn2ncc(CNC(=O)CC3CC(F)(F)C3)cc2n1.FC1(F)CCCCC1
• InChI: 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
• InChIKey: JSRDLDVFMXWQOC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 121.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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).