N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

C25H25F3N6O2 — CID 155770065

About N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide

N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (PubChem CID 155770065) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
• PubChem CID: 155770065
• Molecular Formula: C25H25F3N6O2
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.20
• IUPAC Name: N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
• SMILES: CC(=O)NC1[C@H]2CN(c3ccc(CNc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)cc3)C[C@@H]12
• InChI: InChI=1S/C25H25F3N6O2/c1-15(35)31-24-19-12-34(13-20(19)24)18-5-2-16(3-6-18)10-30-22-8-9-23(33-32-22)36-14-17-4-7-21(29-11-17)25(26,27)28/h2-9,11,19-20,24H,10,12-14H2,1H3,(H,30,32)(H,31,35)/t19-,20+,24?
• InChIKey: YSZZCNFEJHLCBI-VXMMSVGHSA-N
• XLogP: 3.65
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?

The IUPAC name of N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide (CID 155770065) is N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide.

What is the SMILES notation for N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?

The canonical SMILES for N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is CC(=O)NC1[C@H]2CN(c3ccc(CNc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)cc3)C[C@@H]12.

What is the InChIKey of N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?

The InChIKey is YSZZCNFEJHLCBI-VXMMSVGHSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-15(35)31-24-19-12-34(13-20(19)24)18-5-2-16(3-6-18)10-30-22-8-9-23(33-32-22)36-14-17-4-7-21(29-11-17)25(26,27)28/h2-9,11,19-20,24H,10,12-14H2,1H3,(H,30,32)(H,31,35)/t19-,20+,24?.

What are the key properties of N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide?

N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide has a molecular weight of 498.51 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,5R)-3-[4-[[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridazin-3-yl]amino]methyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide is sourced from PubChem (CID 155770065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).