1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C29H28F5N9O3 — CID 118646433

About 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118646433) has the molecular formula C29H28F5N9O3 and a molecular weight of 645.59 g/mol. Its IUPAC name is 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118646433
• Molecular Formula: C29H28F5N9O3
• Molecular Weight: 645.59 g/mol
• Exact Mass: 645.22
• IUPAC Name: 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: O=C(Cc1cncc(OC2CC(F)(F)C2)c1)Nc1ccc(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
• InChI: InChI=1S/C29H28F5N9O3/c30-28(31)12-23(13-28)46-22-9-18(14-35-16-22)10-26(44)38-25-5-4-20(39-41-25)3-1-2-8-43-17-24(40-42-43)27(45)37-15-21-11-19(6-7-36-21)29(32,33)34/h4-7,9,11,14,16-17,23H,1-3,8,10,12-13,15H2,(H,37,45)(H,38,41,44)
• InChIKey: MYHKAJPQBJFBAZ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 149.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118646433) is 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(Cc1cncc(OC2CC(F)(F)C2)c1)Nc1ccc(CCCCn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1.

What is the InChIKey of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is MYHKAJPQBJFBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N9O3/c30-28(31)12-23(13-28)46-22-9-18(14-35-16-22)10-26(44)38-25-5-4-20(39-41-25)3-1-2-8-43-17-24(40-42-43)27(45)37-15-21-11-19(6-7-36-21)29(32,33)34/h4-7,9,11,14,16-17,23H,1-3,8,10,12-13,15H2,(H,37,45)(H,38,41,44).

What are the key properties of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 645.59 g/mol, XLogP of 4.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).