N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

C22H16F2N8O2 — CID 162658313

IUPACN-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ncnc4c3cnn4C)c(F)c2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C22H16F2N8O2/c1-12-19(29-30-32(12)15-6-3-13(23)4-7-15)21(33)28-14-5-8-18(17(24)9-14)34-22-16-10-27-31(2)20(16)25-11-26-22/h3-11H,1-2H3,(H,28,33)
InChIKeyOMUYXHFAUHPLQY-UHFFFAOYSA-N
MW462.42 g/mol
LogP3.58
Rot. Bonds5

About N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 162658313) has the molecular formula C22H16F2N8O2 and a molecular weight of 462.42 g/mol. Its IUPAC name is N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID162658313
Molecular FormulaC22H16F2N8O2
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC NameN-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ncnc4c3cnn4C)c(F)c2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C22H16F2N8O2/c1-12-19(29-30-32(12)15-6-3-13(23)4-7-15)21(33)28-14-5-8-18(17(24)9-14)34-22-16-10-27-31(2)20(16)25-11-26-22/h3-11H,1-2H3,(H,28,33)
InChIKeyOMUYXHFAUHPLQY-UHFFFAOYSA-N
XLogP3.58
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
1-(4-fluorophenyl)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-5-methyltriazole-4-carboxamide
CID 55891897
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide
CID 127030562
1-(4-fluorophenyl)-5-methyl-N-[3-(propanoylamino)phenyl]triazole-4-carboxamide
CID 55599112
1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxamide
CID 55599105
N-(4-fluorophenyl)-5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 9151696
1-(3-chlorophenyl)-N-(3-fluoro-4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55881177
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2144859
N-(3,4-dimethylphenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246289
1-(4-fluorophenyl)-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 6464147

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 162658313) is N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ncnc4c3cnn4C)c(F)c2)nnn1-c1ccc(F)cc1.
What is the InChIKey of N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is OMUYXHFAUHPLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N8O2/c1-12-19(29-30-32(12)15-6-3-13(23)4-7-15)21(33)28-14-5-8-18(17(24)9-14)34-22-16-10-27-31(2)20(16)25-11-26-22/h3-11H,1-2H3,(H,28,33).
What are the key properties of N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 462.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 162658313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).