5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol

C₄₁H₃₈F₄N₁₂O₂ — CID 158872587

About 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol (PubChem CID 158872587) has the molecular formula C₄₁H₃₈F₄N₁₂O₂ and a molecular weight of 806.83 g/mol. Its IUPAC name is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol.

Molecular Properties

• Compound Name: 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol
• PubChem CID: 158872587
• Molecular Formula: C₄₁H₃₈F₄N₁₂O₂
• Molecular Weight: 806.83 g/mol
• Exact Mass: 806.32
• IUPAC Name: 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol
• SMILES: COCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1.OCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1
• InChI: InChI=1S/C21H20F2N6O.C20H18F2N6O/c1-30-13-14-10-24-29(12-14)19-11-25-28-8-6-20(26-21(19)28)27-7-2-3-18(27)16-9-15(22)4-5-17(16)23;21-14-3-4-16(22)15(8-14)17-2-1-6-26(17)19-5-7-27-20(25-19)18(10-24-27)28-11-13(12-29)9-23-28/h4-6,8-12,18H,2-3,7,13H2,1H3;3-5,7-11,17,29H,1-2,6,12H2/t18-;17-/m11/s1
• InChIKey: JCAKTLBSIHLUGS-BXONKRMDSA-N
• XLogP: 6.71
• TPSA: 131.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.83
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol?

The IUPAC name of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol (CID 158872587) is 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol.

What is the SMILES notation for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol?

The canonical SMILES for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol is COCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1.OCc1cnn(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)c1.

What is the InChIKey of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol?

The InChIKey is JCAKTLBSIHLUGS-BXONKRMDSA-N. The full InChI is InChI=1S/C21H20F2N6O.C20H18F2N6O/c1-30-13-14-10-24-29(12-14)19-11-25-28-8-6-20(26-21(19)28)27-7-2-3-18(27)16-9-15(22)4-5-17(16)23;21-14-3-4-16(22)15(8-14)17-2-1-6-26(17)19-5-7-27-20(25-19)18(10-24-27)28-11-13(12-29)9-23-28/h4-6,8-12,18H,2-3,7,13H2,1H3;3-5,7-11,17,29H,1-2,6,12H2/t18-;17-/m11/s1.

What are the key properties of 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol?

5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol has a molecular weight of 806.83 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[4-(methoxymethyl)pyrazol-1-yl]pyrazolo[1,5-a]pyrimidine;[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-4-yl]methanol is sourced from PubChem (CID 158872587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158872587 — identifiers, structure, computed properties (public domain)

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