[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone

C23H21F2N5O2 — CID 118471075

IUPAC[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
SMILESCOc1ccc2cc(C(=O)N3CC(c4cc(C)nc5ncnn45)CC(F)(F)C3)ccc2c1
InChIInChI=1S/C23H21F2N5O2/c1-14-7-20(30-22(28-14)26-13-27-30)18-10-23(24,25)12-29(11-18)21(31)17-4-3-16-9-19(32-2)6-5-15(16)8-17/h3-9,13,18H,10-12H2,1-2H3
InChIKeyCHIBNQAAFAAFIC-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]-(6-methoxynaphthalen-2-yl)methanone

[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone (PubChem CID 118471075) 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]-(6-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]-(6-methoxynaphthalen-2-yl)methanone
PubChem CID118471075
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]-(6-methoxynaphthalen-2-yl)methanone
SMILESCOc1ccc2cc(C(=O)N3CC(c4cc(C)nc5ncnn45)CC(F)(F)C3)ccc2c1
InChIInChI=1S/C23H21F2N5O2/c1-14-7-20(30-22(28-14)26-13-27-30)18-10-23(24,25)12-29(11-18)21(31)17-4-3-16-9-19(32-2)6-5-15(16)8-17/h3-9,13,18H,10-12H2,1-2H3
InChIKeyCHIBNQAAFAAFIC-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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Related Compounds

N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-naphthalen-2-ylmethanone
CID 118471136
CID 139482772
CID 139482772
N-(4-(4-amino-1-(1-methylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817416
N-(4-(4-amino-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 22346947
5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57396778
(4-Methoxy-3-methylphenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118470919
[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 118471355
2,3-Dihydro-1-benzofuran-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471706
3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 118737071
N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-(trifluoromethoxy)benzamide
CID 122419246

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]-(6-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]-(6-methoxynaphthalen-2-yl)methanone (CID 118471075) is [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-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]-(6-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]-(6-methoxynaphthalen-2-yl)methanone is COc1ccc2cc(C(=O)N3CC(c4cc(C)nc5ncnn45)CC(F)(F)C3)ccc2c1.
What is the InChIKey of [3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone?
The InChIKey is CHIBNQAAFAAFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-14-7-20(30-22(28-14)26-13-27-30)18-10-23(24,25)12-29(11-18)21(31)17-4-3-16-9-19(32-2)6-5-15(16)8-17/h3-9,13,18H,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]-(6-methoxynaphthalen-2-yl)methanone?
[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(6-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]-(6-methoxynaphthalen-2-yl)methanone is sourced from PubChem (CID 118471075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).