7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C41H38F4N12O8 — CID 90807981

About 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 90807981) has the molecular formula C41H38F4N12O8 and a molecular weight of 902.82 g/mol. Its IUPAC name is 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 90807981
• Molecular Formula: C41H38F4N12O8
• Molecular Weight: 902.82 g/mol
• Exact Mass: 902.29
• IUPAC Name: 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(C)CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12.CC(F)(F)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
• InChI: InChI=1S/C21H21FN6O4.C20H17F3N6O4/c1-11(2)8-23-20(30)16-7-14(26-18-13(22)10-25-28(16)18)19(29)24-9-12-4-5-17-15(6-12)27(3)21(31)32-17;1-20(22,23)9-25-19(32)14-5-13(28-17-11(21)7-26-29(14)17)18(31)24-6-10-2-3-15-12(4-10)27-16(30)8-33-15/h4-7,10-11H,8-9H2,1-3H3,(H,23,30)(H,24,29);2-5,7H,6,8-9H2,1H3,(H,24,31)(H,25,32)(H,27,30)
• InChIKey: AFJDIKYQXIGIBY-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 250.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.82
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 90807981) is 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(C)CNC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2c(F)cnn12.CC(F)(F)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.

What is the InChIKey of 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is AFJDIKYQXIGIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4.C20H17F3N6O4/c1-11(2)8-23-20(30)16-7-14(26-18-13(22)10-25-28(16)18)19(29)24-9-12-4-5-17-15(6-12)27(3)21(31)32-17;1-20(22,23)9-25-19(32)14-5-13(28-17-11(21)7-26-29(14)17)18(31)24-6-10-2-3-15-12(4-10)27-16(30)8-33-15/h4-7,10-11H,8-9H2,1-3H3,(H,23,30)(H,24,29);2-5,7H,6,8-9H2,1H3,(H,24,31)(H,25,32)(H,27,30).

What are the key properties of 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 902.82 g/mol, XLogP of 3.14, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(2,2-difluoropropyl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 90807981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).