N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C17H12F3N7O4 — CID 59462254

IUPACN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)C(F)(F)F)n[nH]c34)cc2N1
InChIInChI=1S/C17H12F3N7O4/c18-17(19,20)16(30)25-14-12-11(26-27-14)13(23-6-22-12)15(29)21-4-7-1-2-9-8(3-7)24-10(28)5-31-9/h1-3,6H,4-5H2,(H,21,29)(H,24,28)(H2,25,26,27,30)
InChIKeyJVBYEFAZZARSIB-UHFFFAOYSA-N
MW435.32 g/mol
LogP1.11
Rot. Bonds4

About N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59462254) has the molecular formula C17H12F3N7O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59462254
Molecular FormulaC17H12F3N7O4
Molecular Weight435.32 g/mol
Exact Mass435.09
IUPAC NameN-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)C(F)(F)F)n[nH]c34)cc2N1
InChIInChI=1S/C17H12F3N7O4/c18-17(19,20)16(30)25-14-12-11(26-27-14)13(23-6-22-12)15(29)21-4-7-1-2-9-8(3-7)24-10(28)5-31-9/h1-3,6H,4-5H2,(H,21,29)(H,24,28)(H2,25,26,27,30)
InChIKeyJVBYEFAZZARSIB-UHFFFAOYSA-N
XLogP1.11
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59462254) is N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)C(F)(F)F)n[nH]c34)cc2N1.
What is the InChIKey of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is JVBYEFAZZARSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N7O4/c18-17(19,20)16(30)25-14-12-11(26-27-14)13(23-6-22-12)15(29)21-4-7-1-2-9-8(3-7)24-10(28)5-31-9/h1-3,6H,4-5H2,(H,21,29)(H,24,28)(H2,25,26,27,30).
What are the key properties of N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 435.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59462254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).