[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone

C21H24F2N6O2 — CID 139482215

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone
SMILESCCCOc1cccnc1C(=O)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C21H24F2N6O2/c1-3-9-31-17-5-4-7-24-18(17)20(30)28-8-6-13(2)14(11-28)16-10-15(19(22)23)27-21-25-12-26-29(16)21/h4-5,7,10,12-14,19H,3,6,8-9,11H2,1-2H3/t13-,14-/m1/s1
InChIKeyPDHBYUKDASOZDC-ZIAGYGMSSA-N
MW430.46 g/mol
LogP3.51
Rot. Bonds6

About [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone (PubChem CID 139482215) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone
PubChem CID139482215
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone
SMILESCCCOc1cccnc1C(=O)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C21H24F2N6O2/c1-3-9-31-17-5-4-7-24-18(17)20(30)28-8-6-13(2)14(11-28)16-10-15(19(22)23)27-21-25-12-26-29(16)21/h4-5,7,10,12-14,19H,3,6,8-9,11H2,1-2H3/t13-,14-/m1/s1
InChIKeyPDHBYUKDASOZDC-ZIAGYGMSSA-N
XLogP3.51
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone with MolForge

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Related Compounds

[(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
[(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,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,4S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 142341049
[(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
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
[(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
(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]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 139481957
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 [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone?
The IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone (CID 139482215) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone?
The canonical SMILES for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone is CCCOc1cccnc1C(=O)N1CC[C@@H](C)[C@H](c2cc(C(F)F)nc3ncnn23)C1.
What is the InChIKey of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone?
The InChIKey is PDHBYUKDASOZDC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-3-9-31-17-5-4-7-24-18(17)20(30)28-8-6-13(2)14(11-28)16-10-15(19(22)23)27-21-25-12-26-29(16)21/h4-5,7,10,12-14,19H,3,6,8-9,11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone has a molecular weight of 430.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-propoxy-2-pyridinyl)methanone is sourced from PubChem (CID 139482215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).