[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone

C23H21F2N5O2 — CID 118471411

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone
SMILESCOc1c(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)ccc2ccccc12
InChIInChI=1S/C23H21F2N5O2/c1-14-9-19(30-22(28-14)26-13-27-30)16-10-23(24,25)12-29(11-16)21(31)18-8-7-15-5-3-4-6-17(15)20(18)32-2/h3-9,13,16H,10-12H2,1-2H3
InChIKeyQUWCWTZJOBRQRC-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.86
Rot. Bonds3

About [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone (PubChem CID 118471411) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone
PubChem CID118471411
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone
SMILESCOc1c(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)ccc2ccccc12
InChIInChI=1S/C23H21F2N5O2/c1-14-9-19(30-22(28-14)26-13-27-30)16-10-23(24,25)12-29(11-16)21(31)18-8-7-15-5-3-4-6-17(15)20(18)32-2/h3-9,13,16H,10-12H2,1-2H3
InChIKeyQUWCWTZJOBRQRC-UHFFFAOYSA-N
XLogP3.86
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone?
The IUPAC name of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone (CID 118471411) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone.
What is the SMILES notation for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone?
The canonical SMILES for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone is COc1c(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)ccc2ccccc12.
What is the InChIKey of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone?
The InChIKey is QUWCWTZJOBRQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-14-9-19(30-22(28-14)26-13-27-30)16-10-23(24,25)12-29(11-16)21(31)18-8-7-15-5-3-4-6-17(15)20(18)32-2/h3-9,13,16H,10-12H2,1-2H3.
What are the key properties of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone has a molecular weight of 437.45 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone is sourced from PubChem (CID 118471411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).