methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate

C25H20FN5O6S — CID 91544384

About methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate

methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate (PubChem CID 91544384) has the molecular formula C25H20FN5O6S and a molecular weight of 537.53 g/mol. Its IUPAC name is methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate
• PubChem CID: 91544384
• Molecular Formula: C25H20FN5O6S
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.11
• IUPAC Name: methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1cc(CCC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cs1
• InChI: InChI=1S/C25H20FN5O6S/c1-36-25(35)21-7-14(12-38-21)2-4-19(32)18-8-17(30-23-15(26)10-28-31(18)23)24(34)27-9-13-3-5-20-16(6-13)29-22(33)11-37-20/h3,5-8,10,12H,2,4,9,11H2,1H3,(H,27,34)(H,29,33)
• InChIKey: XLSBJEMTFOVFHM-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate?

The IUPAC name of methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate (CID 91544384) is methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate is COC(=O)c1cc(CCC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cs1.

What is the InChIKey of methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate?

The InChIKey is XLSBJEMTFOVFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O6S/c1-36-25(35)21-7-14(12-38-21)2-4-19(32)18-8-17(30-23-15(26)10-28-31(18)23)24(34)27-9-13-3-5-20-16(6-13)29-22(33)11-37-20/h3,5-8,10,12H,2,4,9,11H2,1H3,(H,27,34)(H,29,33).

What are the key properties of methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate?

methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate has a molecular weight of 537.53 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-oxopropyl]thiophene-2-carboxylate is sourced from PubChem (CID 91544384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).