7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H25FN6O5 — CID 159131825

About 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 159131825) has the molecular formula C25H25FN6O5 and a molecular weight of 508.51 g/mol. Its IUPAC name is 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 159131825
• Molecular Formula: C25H25FN6O5
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.19
• IUPAC Name: 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(C)(C)N1C[C@H](NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)CO4)nc3c(F)cnn23)C1=O
• InChI: InChI=1S/C25H25FN6O5/c1-25(2,3)31-11-18(24(31)36)30-23(35)19-8-17(29-21-16(26)10-28-32(19)21)22(34)27-9-13-4-5-20-14(6-13)7-15(33)12-37-20/h4-6,8,10,18H,7,9,11-12H2,1-3H3,(H,27,34)(H,30,35)/t18-/m0/s1
• InChIKey: SBKYXSCADLBNKK-SFHVURJKSA-N
• XLogP: 1.04
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 159131825) is 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(C)(C)N1C[C@H](NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)CO4)nc3c(F)cnn23)C1=O.

What is the InChIKey of 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is SBKYXSCADLBNKK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25FN6O5/c1-25(2,3)31-11-18(24(31)36)30-23(35)19-8-17(29-21-16(26)10-28-32(19)21)22(34)27-9-13-4-5-20-14(6-13)7-15(33)12-37-20/h4-6,8,10,18H,7,9,11-12H2,1-3H3,(H,27,34)(H,30,35)/t18-/m0/s1.

What are the key properties of 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 508.51 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(3S)-1-tert-butyl-2-oxoazetidin-3-yl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 159131825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).