N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide

C18H14F4N6O3 — CID 178025104

IUPACN-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide
SMILESCn1ncc2c(NC(=O)C(=O)N3CCOc4cc(C(F)(F)F)cc(F)c43)cnc(N)c21
InChIInChI=1S/C18H14F4N6O3/c1-27-13-9(6-25-27)11(7-24-15(13)23)26-16(29)17(30)28-2-3-31-12-5-8(18(20,21)22)4-10(19)14(12)28/h4-7H,2-3H2,1H3,(H2,23,24)(H,26,29)
InChIKeySJCXECADOIAWAQ-UHFFFAOYSA-N
MW438.34 g/mol
LogP2.07
Rot. Bonds1

About N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide

N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide (PubChem CID 178025104) has the molecular formula C18H14F4N6O3 and a molecular weight of 438.34 g/mol. Its IUPAC name is N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide
PubChem CID178025104
Molecular FormulaC18H14F4N6O3
Molecular Weight438.34 g/mol
Exact Mass438.11
IUPAC NameN-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide
SMILESCn1ncc2c(NC(=O)C(=O)N3CCOc4cc(C(F)(F)F)cc(F)c43)cnc(N)c21
InChIInChI=1S/C18H14F4N6O3/c1-27-13-9(6-25-27)11(7-24-15(13)23)26-16(29)17(30)28-2-3-31-12-5-8(18(20,21)22)4-10(19)14(12)28/h4-7H,2-3H2,1H3,(H2,23,24)(H,26,29)
InChIKeySJCXECADOIAWAQ-UHFFFAOYSA-N
XLogP2.07
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide with MolForge

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Related Compounds

1-[4-[2-[(1-Methylpyrazol-4-yl)amino]quinazolin-8-yl]oxypiperidin-1-yl]ethanone
CID 166627221
2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 89996284
2-N-[2-(difluoromethoxy)-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(2-methoxy-2-methylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90000930
US10399974, Example 45
CID 118349061
US9884048, Example 14
CID 121416490
US9884048, Example 87
CID 121416573
US9884048, Example 284
CID 121416617
US9884048, Example 85
CID 121416668
US9884048, Example 285
CID 121416762
US10399974, Example 40
CID 124124150
[2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methylphenyl]urea
CID 139296245
[2,5-difluoro-4-[5-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296246

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide?
The IUPAC name of N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide (CID 178025104) is N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide.
What is the SMILES notation for N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide?
The canonical SMILES for N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide is Cn1ncc2c(NC(=O)C(=O)N3CCOc4cc(C(F)(F)F)cc(F)c43)cnc(N)c21.
What is the InChIKey of N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide?
The InChIKey is SJCXECADOIAWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N6O3/c1-27-13-9(6-25-27)11(7-24-15(13)23)26-16(29)17(30)28-2-3-31-12-5-8(18(20,21)22)4-10(19)14(12)28/h4-7H,2-3H2,1H3,(H2,23,24)(H,26,29).
What are the key properties of N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide?
N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide has a molecular weight of 438.34 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)-2-[5-fluoro-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoacetamide is sourced from PubChem (CID 178025104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).