1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide

C28H42FN5O5 — CID 177358064

About 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide

1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide (PubChem CID 177358064) has the molecular formula C28H42FN5O5 and a molecular weight of 547.67 g/mol. Its IUPAC name is 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
• PubChem CID: 177358064
• Molecular Formula: C28H42FN5O5
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.32
• IUPAC Name: 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide
• SMILES: CC.CC1CCC(C(=O)N(CCOCCCNN)c2ccnc(C(N)=O)c2)O1.Fc1cccc(OC2CC2)c1
• InChI: InChI=1S/C17H27N5O4.C9H9FO.C2H6/c1-12-3-4-15(26-12)17(24)22(8-10-25-9-2-6-21-19)13-5-7-20-14(11-13)16(18)23;10-7-2-1-3-9(6-7)11-8-4-5-8;1-2/h5,7,11-12,15,21H,2-4,6,8-10,19H2,1H3,(H2,18,23);1-3,6,8H,4-5H2;1-2H3
• InChIKey: KFFPVTUGUCGCNY-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 142.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

The IUPAC name of 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide (CID 177358064) is 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide.

What is the SMILES notation for 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

The canonical SMILES for 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide is CC.CC1CCC(C(=O)N(CCOCCCNN)c2ccnc(C(N)=O)c2)O1.Fc1cccc(OC2CC2)c1.

What is the InChIKey of 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

The InChIKey is KFFPVTUGUCGCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4.C9H9FO.C2H6/c1-12-3-4-15(26-12)17(24)22(8-10-25-9-2-6-21-19)13-5-7-20-14(11-13)16(18)23;10-7-2-1-3-9(6-7)11-8-4-5-8;1-2/h5,7,11-12,15,21H,2-4,6,8-10,19H2,1H3,(H2,18,23);1-3,6,8H,4-5H2;1-2H3.

What are the key properties of 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide?

1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide has a molecular weight of 547.67 g/mol, XLogP of 3.34, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyloxy-3-fluorobenzene;ethane;4-[2-(3-hydrazinylpropoxy)ethyl-(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide is sourced from PubChem (CID 177358064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).