3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H18FN9O4 — CID 59461652

IUPAC3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5ncnn5c4)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C24H18FN9O4/c25-15-9-29-34-18(24(37)27-8-14-2-4-20-28-12-30-33(20)10-14)6-17(32-22(15)34)23(36)26-7-13-1-3-19-16(5-13)31-21(35)11-38-19/h1-6,9-10,12H,7-8,11H2,(H,26,36)(H,27,37)(H,31,35)
InChIKeyKXLLAGPKLLCCLZ-UHFFFAOYSA-N
MW515.47 g/mol
LogP1.10
Rot. Bonds6

About 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461652) has the molecular formula C24H18FN9O4 and a molecular weight of 515.47 g/mol. Its IUPAC name is 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461652
Molecular FormulaC24H18FN9O4
Molecular Weight515.47 g/mol
Exact Mass515.15
IUPAC Name3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5ncnn5c4)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C24H18FN9O4/c25-15-9-29-34-18(24(37)27-8-14-2-4-20-28-12-30-33(20)10-14)6-17(32-22(15)34)23(36)26-7-13-1-3-19-16(5-13)31-21(35)11-38-19/h1-6,9-10,12H,7-8,11H2,(H,26,36)(H,27,37)(H,31,35)
InChIKeyKXLLAGPKLLCCLZ-UHFFFAOYSA-N
XLogP1.10
TPSA156.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)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-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461652) is 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc5ncnn5c4)n4ncc(F)c4n3)cc2N1.
What is the InChIKey of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is KXLLAGPKLLCCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN9O4/c25-15-9-29-34-18(24(37)27-8-14-2-4-20-28-12-30-33(20)10-14)6-17(32-22(15)34)23(36)26-7-13-1-3-19-16(5-13)31-21(35)11-38-19/h1-6,9-10,12H,7-8,11H2,(H,26,36)(H,27,37)(H,31,35).
What are the key properties of 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 515.47 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).