methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate

C25H18F3N5O3 — CID 151954345

About methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate

methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate (PubChem CID 151954345) has the molecular formula C25H18F3N5O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate
• PubChem CID: 151954345
• Molecular Formula: C25H18F3N5O3
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.14
• IUPAC Name: methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate
• SMILES: COC(=O)c1ccc(F)c2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc12
• InChI: InChI=1S/C25H18F3N5O3/c1-35-25(34)14-5-7-18(28)21-22(14)36-24(31-21)16-12-29-33-10-8-20(30-23(16)33)32-9-2-3-19(32)15-11-13(26)4-6-17(15)27/h4-8,10-12,19H,2-3,9H2,1H3/t19-/m1/s1
• InChIKey: TXHZJYILVOZCGJ-LJQANCHMSA-N
• XLogP: 5.08
• TPSA: 85.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate?

The IUPAC name of methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate (CID 151954345) is methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate.

What is the SMILES notation for methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate?

The canonical SMILES for methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate is COC(=O)c1ccc(F)c2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)oc12.

What is the InChIKey of methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate?

The InChIKey is TXHZJYILVOZCGJ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H18F3N5O3/c1-35-25(34)14-5-7-18(28)21-22(14)36-24(31-21)16-12-29-33-10-8-20(30-23(16)33)32-9-2-3-19(32)15-11-13(26)4-6-17(15)27/h4-8,10-12,19H,2-3,9H2,1H3/t19-/m1/s1.

What are the key properties of methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate?

methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate has a molecular weight of 493.45 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluoro-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 151954345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).