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

C24H19FN6O6S — CID 59461534

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

methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 59461534) has the molecular formula C24H19FN6O6S and a molecular weight of 538.52 g/mol. Its IUPAC name is methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate
• PubChem CID: 59461534
• Molecular Formula: C24H19FN6O6S
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.11
• IUPAC Name: methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cs1
• InChI: InChI=1S/C24H19FN6O6S/c1-36-24(35)19-5-13(11-38-19)8-27-23(34)17-6-16(30-21-14(25)9-28-31(17)21)22(33)26-7-12-2-3-18-15(4-12)29-20(32)10-37-18/h2-6,9,11H,7-8,10H2,1H3,(H,26,33)(H,27,34)(H,29,32)
• InChIKey: FKGIUJIDBUFEPU-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 153.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate (CID 59461534) is methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate.

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

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

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

The InChIKey is FKGIUJIDBUFEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O6S/c1-36-24(35)19-5-13(11-38-19)8-27-23(34)17-6-16(30-21-14(25)9-28-31(17)21)22(33)26-7-12-2-3-18-15(4-12)29-20(32)10-37-18/h2-6,9,11H,7-8,10H2,1H3,(H,26,33)(H,27,34)(H,29,32).

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

methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 538.52 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 59461534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).