N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide

C32H39FN8O2 — CID 176720053

IUPACN-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide
SMILESCC(=O)NC1CC(C(C(C)C)N2CC3(CCN(c4ncnnc4Oc4ccc(F)cc4-c4nnccc4C4CC4)C3)C2)C1
InChIInChI=1S/C32H39FN8O2/c1-19(2)29(22-12-24(13-22)37-20(3)42)41-16-32(17-41)9-11-40(15-32)30-31(39-36-18-34-30)43-27-7-6-23(33)14-26(27)28-25(21-4-5-21)8-10-35-38-28/h6-8,10,14,18-19,21-22,24,29H,4-5,9,11-13,15-17H2,1-3H3,(H,37,42)
InChIKeyOYNVSQLHXMZORD-UHFFFAOYSA-N
MW586.72 g/mol
LogP4.59
Rot. Bonds9

About N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide

N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide (PubChem CID 176720053) has the molecular formula C32H39FN8O2 and a molecular weight of 586.72 g/mol. Its IUPAC name is N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide
PubChem CID176720053
Molecular FormulaC32H39FN8O2
Molecular Weight586.72 g/mol
Exact Mass586.32
IUPAC NameN-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide
SMILESCC(=O)NC1CC(C(C(C)C)N2CC3(CCN(c4ncnnc4Oc4ccc(F)cc4-c4nnccc4C4CC4)C3)C2)C1
InChIInChI=1S/C32H39FN8O2/c1-19(2)29(22-12-24(13-22)37-20(3)42)41-16-32(17-41)9-11-40(15-32)30-31(39-36-18-34-30)43-27-7-6-23(33)14-26(27)28-25(21-4-5-21)8-10-35-38-28/h6-8,10,14,18-19,21-22,24,29H,4-5,9,11-13,15-17H2,1-3H3,(H,37,42)
InChIKeyOYNVSQLHXMZORD-UHFFFAOYSA-N
XLogP4.59
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide?
The IUPAC name of N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide (CID 176720053) is N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide.
What is the SMILES notation for N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide?
The canonical SMILES for N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide is CC(=O)NC1CC(C(C(C)C)N2CC3(CCN(c4ncnnc4Oc4ccc(F)cc4-c4nnccc4C4CC4)C3)C2)C1.
What is the InChIKey of N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide?
The InChIKey is OYNVSQLHXMZORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O2/c1-19(2)29(22-12-24(13-22)37-20(3)42)41-16-32(17-41)9-11-40(15-32)30-31(39-36-18-34-30)43-27-7-6-23(33)14-26(27)28-25(21-4-5-21)8-10-35-38-28/h6-8,10,14,18-19,21-22,24,29H,4-5,9,11-13,15-17H2,1-3H3,(H,37,42).
What are the key properties of N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide?
N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide has a molecular weight of 586.72 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]acetamide is sourced from PubChem (CID 176720053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).