2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C23H19F4N7O2S — CID 166957577

About 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 166957577) has the molecular formula C23H19F4N7O2S and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 166957577
• Molecular Formula: C23H19F4N7O2S
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.13
• IUPAC Name: 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1nnc(NC2CC=C(c3cc4cc[nH]c4nn3)CC2)s1
• InChI: InChI=1S/C23H19F4N7O2S/c24-17-6-5-16(36-23(25,26)27)9-14(17)11-19(35)30-22-34-33-21(37-22)29-15-3-1-12(2-4-15)18-10-13-7-8-28-20(13)32-31-18/h1,5-10,15H,2-4,11H2,(H,28,32)(H,29,33)(H,30,34,35)
• InChIKey: LPJKZJFFMKQPOK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 166957577) is 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1nnc(NC2CC=C(c3cc4cc[nH]c4nn3)CC2)s1.

What is the InChIKey of 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is LPJKZJFFMKQPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N7O2S/c24-17-6-5-16(36-23(25,26)27)9-14(17)11-19(35)30-22-34-33-21(37-22)29-15-3-1-12(2-4-15)18-10-13-7-8-28-20(13)32-31-18/h1,5-10,15H,2-4,11H2,(H,28,32)(H,29,33)(H,30,34,35).

What are the key properties of 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 533.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-[5-[[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)cyclohex-3-en-1-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 166957577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).