6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid

C₂₅H₁₇F₂N₇O₂ — CID 151420533

About 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid

6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 151420533) has the molecular formula C₂₅H₁₇F₂N₇O₂ and a molecular weight of 485.45 g/mol. Its IUPAC name is 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 151420533
• Molecular Formula: C₂₅H₁₇F₂N₇O₂
• Molecular Weight: 485.45 g/mol
• Exact Mass: 485.14
• IUPAC Name: 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: N#Cc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1C(=O)O
• InChI: InChI=1S/C25H17F2N7O2/c26-14-3-4-18(27)16(9-14)21-2-1-6-33(21)22-5-7-34-24(32-22)17(12-29-34)23-30-19-8-13(11-28)15(25(35)36)10-20(19)31-23/h3-5,7-10,12,21H,1-2,6H2,(H,30,31)(H,35,36)/t21-/m1/s1
• InChIKey: PALCJMGKWGVMML-OAQYLSRUSA-N
• XLogP: 4.46
• TPSA: 123.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.45
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid (CID 151420533) is 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid is N#Cc1cc2nc(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)[nH]c2cc1C(=O)O.

What is the InChIKey of 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is PALCJMGKWGVMML-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H17F2N7O2/c26-14-3-4-18(27)16(9-14)21-2-1-6-33(21)22-5-7-34-24(32-22)17(12-29-34)23-30-19-8-13(11-28)15(25(35)36)10-20(19)31-23/h3-5,7-10,12,21H,1-2,6H2,(H,30,31)(H,35,36)/t21-/m1/s1.

What are the key properties of 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid?

6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 485.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 151420533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151420533 — identifiers, structure, computed properties (public domain)

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