Methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate

C₂₅H₁₈F₄N₆O₂ — CID 151358000

About Methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate

Methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate (PubChem CID 151358000) has the molecular formula C₂₅H₁₈F₄N₆O₂ and a molecular weight of 510.45 g/mol. Its IUPAC name is methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate
• PubChem CID: 151358000
• Molecular Formula: C₂₅H₁₈F₄N₆O₂
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.14
• IUPAC Name: methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2c(F)c1F
• InChI: InChI=1S/C25H18F4N6O2/c1-37-25(36)14-10-17-22(21(29)20(14)28)33-23(31-17)15-11-30-35-8-6-19(32-24(15)35)34-7-2-3-18(34)13-9-12(26)4-5-16(13)27/h4-6,8-11,18H,2-3,7H2,1H3,(H,31,33)/t18-/m1/s1
• InChIKey: ONWKOJUJHWRNRI-GOSISDBHSA-N
• XLogP: 4.96
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-6,7-difluoro-3H-benzimidazole-5-carboxylate?

The IUPAC name of Methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate (CID 151358000) is methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-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]-6,7-difluoro-3H-benzimidazole-5-carboxylate?

The canonical SMILES for Methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]c(-c3cnn4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)nc2c(F)c1F.

What is the InChIKey of Methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate?

The InChIKey is ONWKOJUJHWRNRI-GOSISDBHSA-N. The full InChI is InChI=1S/C25H18F4N6O2/c1-37-25(36)14-10-17-22(21(29)20(14)28)33-23(31-17)15-11-30-35-8-6-19(32-24(15)35)34-7-2-3-18(34)13-9-12(26)4-5-16(13)27/h4-6,8-11,18H,2-3,7H2,1H3,(H,31,33)/t18-/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]-6,7-difluoro-3H-benzimidazole-5-carboxylate?

Methyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6,7-difluoro-3H-benzimidazole-5-carboxylate has a molecular weight of 510.45 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]-6,7-difluoro-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 151358000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151358000 — identifiers, structure, computed properties (public domain)

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