6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one

C17H22FN5O — CID 126924162

IUPAC6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2c2ncncc2F)n1
InChIInChI=1S/C17H22FN5O/c1-17(2,3)14-6-7-15(24)23(21-14)10-12-5-4-8-22(12)16-13(18)9-19-11-20-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3
InChIKeyWYKCKVYYVQJZEV-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.14
Rot. Bonds3

About 6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one (PubChem CID 126924162) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
PubChem CID126924162
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2c2ncncc2F)n1
InChIInChI=1S/C17H22FN5O/c1-17(2,3)14-6-7-15(24)23(21-14)10-12-5-4-8-22(12)16-13(18)9-19-11-20-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3
InChIKeyWYKCKVYYVQJZEV-UHFFFAOYSA-N
XLogP2.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one (CID 126924162) is 6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCCN2c2ncncc2F)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The InChIKey is WYKCKVYYVQJZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-17(2,3)14-6-7-15(24)23(21-14)10-12-5-4-8-22(12)16-13(18)9-19-11-20-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one has a molecular weight of 331.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126924162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).