3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H22FN7O5 — CID 59461063

IUPAC3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCNC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1
InChIInChI=1S/C26H22FN7O5/c1-28-24(36)16-5-2-14(3-6-16)10-30-26(38)20-9-19(33-23-17(27)12-31-34(20)23)25(37)29-11-15-4-7-21-18(8-15)32-22(35)13-39-21/h2-9,12H,10-11,13H2,1H3,(H,28,36)(H,29,37)(H,30,38)(H,32,35)
InChIKeyZSZNHIQJWXKQHW-UHFFFAOYSA-N
MW531.50 g/mol
LogP1.42
Rot. Bonds7

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

3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461063) has the molecular formula C26H22FN7O5 and a molecular weight of 531.50 g/mol. Its IUPAC name is 3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461063
Molecular FormulaC26H22FN7O5
Molecular Weight531.50 g/mol
Exact Mass531.17
IUPAC Name3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCNC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1
InChIInChI=1S/C26H22FN7O5/c1-28-24(36)16-5-2-14(3-6-16)10-30-26(38)20-9-19(33-23-17(27)12-31-34(20)23)25(37)29-11-15-4-7-21-18(8-15)32-22(35)13-39-21/h2-9,12H,10-11,13H2,1H3,(H,28,36)(H,29,37)(H,30,38)(H,32,35)
InChIKeyZSZNHIQJWXKQHW-UHFFFAOYSA-N
XLogP1.42
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461063) is 3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CNC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.
What is the InChIKey of 3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is ZSZNHIQJWXKQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O5/c1-28-24(36)16-5-2-14(3-6-16)10-30-26(38)20-9-19(33-23-17(27)12-31-34(20)23)25(37)29-11-15-4-7-21-18(8-15)32-22(35)13-39-21/h2-9,12H,10-11,13H2,1H3,(H,28,36)(H,29,37)(H,30,38)(H,32,35).
What are the key properties of 3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 531.50 g/mol, XLogP of 1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).