2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate

C32H38F4N10O2S2 — CID 144630881

About 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate

2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate (PubChem CID 144630881) has the molecular formula C32H38F4N10O2S2 and a molecular weight of 734.85 g/mol. Its IUPAC name is 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate.

Molecular Properties

• Compound Name: 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate
• PubChem CID: 144630881
• Molecular Formula: C32H38F4N10O2S2
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.26
• IUPAC Name: 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate
• SMILES: C=N/N=C(\SCNC)[C@H]1CCCC(c2nnc(NC(=O)Cc3ccc(N4CC(F)(F)C4)nc3)s2)C1.O=CCc1ccc(N2CC(F)(F)C2)nc1
• InChI: InChI=1S/C22H28F2N8OS2.C10H10F2N2O/c1-25-13-34-19(29-26-2)15-4-3-5-16(9-15)20-30-31-21(35-20)28-18(33)8-14-6-7-17(27-10-14)32-11-22(23,24)12-32;11-10(12)6-14(7-10)9-2-1-8(3-4-15)5-13-9/h6-7,10,15-16,25H,2-5,8-9,11-13H2,1H3,(H,28,31,33);1-2,4-5H,3,6-7H2/b29-19-;/t15-,16?;/m0./s1
• InChIKey: FIPZFSOQZNMBRM-KBUXUMRCSA-N
• XLogP: 5.05
• TPSA: 140.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate?

The IUPAC name of 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate (CID 144630881) is 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate.

What is the SMILES notation for 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate?

The canonical SMILES for 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate is C=N/N=C(\SCNC)[C@H]1CCCC(c2nnc(NC(=O)Cc3ccc(N4CC(F)(F)C4)nc3)s2)C1.O=CCc1ccc(N2CC(F)(F)C2)nc1.

What is the InChIKey of 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate?

The InChIKey is FIPZFSOQZNMBRM-KBUXUMRCSA-N. The full InChI is InChI=1S/C22H28F2N8OS2.C10H10F2N2O/c1-25-13-34-19(29-26-2)15-4-3-5-16(9-15)20-30-31-21(35-20)28-18(33)8-14-6-7-17(27-10-14)32-11-22(23,24)12-32;11-10(12)6-14(7-10)9-2-1-8(3-4-15)5-13-9/h6-7,10,15-16,25H,2-5,8-9,11-13H2,1H3,(H,28,31,33);1-2,4-5H,3,6-7H2/b29-19-;/t15-,16?;/m0./s1.

What are the key properties of 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate?

2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate has a molecular weight of 734.85 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetaldehyde;methylaminomethyl (1Z,1S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]-N-(methylideneamino)cyclohexane-1-carboximidothioate is sourced from PubChem (CID 144630881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).