3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one

C17H17F2N7O2 — CID 139482374

IUPAC3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESC[C@@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C17H17F2N7O2/c1-9-4-5-25(16(28)11-2-3-14(27)24-23-11)7-10(9)13-6-12(15(18)19)22-17-20-8-21-26(13)17/h2-3,6,8-10,15H,4-5,7H2,1H3,(H,24,27)/t9-,10-/m1/s1
InChIKeyXIPOWWZPRUYTQQ-NXEZZACHSA-N
MW389.37 g/mol
LogP1.41
Rot. Bonds3

About 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one

3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 139482374) has the molecular formula C17H17F2N7O2 and a molecular weight of 389.37 g/mol. Its IUPAC name is 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID139482374
Molecular FormulaC17H17F2N7O2
Molecular Weight389.37 g/mol
Exact Mass389.14
IUPAC Name3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESC[C@@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C17H17F2N7O2/c1-9-4-5-25(16(28)11-2-3-14(27)24-23-11)7-10(9)13-6-12(15(18)19)22-17-20-8-21-26(13)17/h2-3,6,8-10,15H,4-5,7H2,1H3,(H,24,27)/t9-,10-/m1/s1
InChIKeyXIPOWWZPRUYTQQ-NXEZZACHSA-N
XLogP1.41
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one with MolForge

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Related Compounds

(5-bromo-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482339
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 139482173
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 139482410
(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482712
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 139482035
[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 152934536
[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482251
(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 142340944
[(4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-fluoro-6-methyl-2-pyridinyl)methanone
CID 155441328
(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482369
1,3-benzoxazol-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482365
1,3-benzoxazol-6-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482352

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one (CID 139482374) is 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one is C[C@@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is XIPOWWZPRUYTQQ-NXEZZACHSA-N. The full InChI is InChI=1S/C17H17F2N7O2/c1-9-4-5-25(16(28)11-2-3-14(27)24-23-11)7-10(9)13-6-12(15(18)19)22-17-20-8-21-26(13)17/h2-3,6,8-10,15H,4-5,7H2,1H3,(H,24,27)/t9-,10-/m1/s1.
What are the key properties of 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one?
3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 389.37 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 139482374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).