3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H18F2N6O6 — CID 59462106

IUPAC3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC1(F)Oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)[nH]c5c4)nc4c(F)cnn34)cc2O1
InChIInChI=1S/C25H18F2N6O6/c1-25(27)38-19-5-3-13(7-20(19)39-25)10-29-23(35)17-8-16(31-21-14(26)11-30-33(17)21)22(34)28-9-12-2-4-18-15(6-12)32-24(36)37-18/h2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35)(H,32,36)
InChIKeyGKXLXLRZJGQFFG-UHFFFAOYSA-N
MW536.45 g/mol
LogP2.58
Rot. Bonds6

About 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462106) has the molecular formula C25H18F2N6O6 and a molecular weight of 536.45 g/mol. Its IUPAC name is 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462106
Molecular FormulaC25H18F2N6O6
Molecular Weight536.45 g/mol
Exact Mass536.13
IUPAC Name3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC1(F)Oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)[nH]c5c4)nc4c(F)cnn34)cc2O1
InChIInChI=1S/C25H18F2N6O6/c1-25(27)38-19-5-3-13(7-20(19)39-25)10-29-23(35)17-8-16(31-21-14(26)11-30-33(17)21)22(34)28-9-12-2-4-18-15(6-12)32-24(36)37-18/h2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35)(H,32,36)
InChIKeyGKXLXLRZJGQFFG-UHFFFAOYSA-N
XLogP2.58
TPSA152.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462106) is 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC1(F)Oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5oc(=O)[nH]c5c4)nc4c(F)cnn34)cc2O1.
What is the InChIKey of 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is GKXLXLRZJGQFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O6/c1-25(27)38-19-5-3-13(7-20(19)39-25)10-29-23(35)17-8-16(31-21-14(26)11-30-33(17)21)22(34)28-9-12-2-4-18-15(6-12)32-24(36)37-18/h2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35)(H,32,36).
What are the key properties of 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 536.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).