tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate

C26H30FN7O3S — CID 146976705

About tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate

tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate (PubChem CID 146976705) has the molecular formula C26H30FN7O3S and a molecular weight of 539.64 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate
• PubChem CID: 146976705
• Molecular Formula: C26H30FN7O3S
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.21
• IUPAC Name: tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate
• SMILES: C=NCC(=O)NCc1cnc(-c2ccc(N(CC3(c4ncccc4F)CCC3)C(=O)OC(C)(C)C)nn2)s1
• InChI: InChI=1S/C26H30FN7O3S/c1-25(2,3)37-24(36)34(16-26(10-6-11-26)22-18(27)7-5-12-29-22)20-9-8-19(32-33-20)23-31-14-17(38-23)13-30-21(35)15-28-4/h5,7-9,12,14H,4,6,10-11,13,15-16H2,1-3H3,(H,30,35)
• InChIKey: ANMQENMTTKXQFG-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 122.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate (CID 146976705) is tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate is C=NCC(=O)NCc1cnc(-c2ccc(N(CC3(c4ncccc4F)CCC3)C(=O)OC(C)(C)C)nn2)s1.

What is the InChIKey of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate?

The InChIKey is ANMQENMTTKXQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3S/c1-25(2,3)37-24(36)34(16-26(10-6-11-26)22-18(27)7-5-12-29-22)20-9-8-19(32-33-20)23-31-14-17(38-23)13-30-21(35)15-28-4/h5,7-9,12,14H,4,6,10-11,13,15-16H2,1-3H3,(H,30,35).

What are the key properties of tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate?

tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate has a molecular weight of 539.64 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]-N-[6-[5-[[[2-(methylideneamino)acetyl]amino]methyl]-1,3-thiazol-2-yl]pyridazin-3-yl]carbamate is sourced from PubChem (CID 146976705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).