3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine

C17H15FN4 — CID 175760785

IUPAC3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine
SMILES[2H]c1ncc(-c2cc([C@H]3C[C@@H]3CF)c(C#CC3CC3)nn2)c([2H])n1
InChIInChI=1S/C17H15FN4/c18-7-12-5-14(12)15-6-17(13-8-19-10-20-9-13)22-21-16(15)4-3-11-1-2-11/h6,8-12,14H,1-2,5,7H2/t12-,14+/m1/s1/i8D,10D
InChIKeyDOAVNPAWKHOCCF-ZZTARMBDSA-N
MW296.35 g/mol
LogP2.77
Rot. Bonds3

About 3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine

3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine (PubChem CID 175760785) has the molecular formula C17H15FN4 and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine
PubChem CID175760785
Molecular FormulaC17H15FN4
Molecular Weight296.35 g/mol
Exact Mass296.14
IUPAC Name3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine
SMILES[2H]c1ncc(-c2cc([C@H]3C[C@@H]3CF)c(C#CC3CC3)nn2)c([2H])n1
InChIInChI=1S/C17H15FN4/c18-7-12-5-14(12)15-6-17(13-8-19-10-20-9-13)22-21-16(15)4-3-11-1-2-11/h6,8-12,14H,1-2,5,7H2/t12-,14+/m1/s1/i8D,10D
InChIKeyDOAVNPAWKHOCCF-ZZTARMBDSA-N
XLogP2.77
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine?
The IUPAC name of 3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine (CID 175760785) is 3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine?
The canonical SMILES for 3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine is [2H]c1ncc(-c2cc([C@H]3C[C@@H]3CF)c(C#CC3CC3)nn2)c([2H])n1.
What is the InChIKey of 3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine?
The InChIKey is DOAVNPAWKHOCCF-ZZTARMBDSA-N. The full InChI is InChI=1S/C17H15FN4/c18-7-12-5-14(12)15-6-17(13-8-19-10-20-9-13)22-21-16(15)4-3-11-1-2-11/h6,8-12,14H,1-2,5,7H2/t12-,14+/m1/s1/i8D,10D.
What are the key properties of 3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine?
3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine has a molecular weight of 296.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-6-(2,4-dideuteriopyrimidin-5-yl)-4-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazine is sourced from PubChem (CID 175760785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).