2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde

C24H25F2N5O2 — CID 88580144

About 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde

2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde (PubChem CID 88580144) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde
• PubChem CID: 88580144
• Molecular Formula: C24H25F2N5O2
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.20
• IUPAC Name: 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde
• SMILES: O=CCC1CCN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1
• InChI: InChI=1S/C24H25F2N5O2/c25-17-3-4-20(26)18(14-17)21-2-1-9-30(21)22-7-12-31-23(28-22)19(15-27-31)24(33)29-10-5-16(6-11-29)8-13-32/h3-4,7,12-16,21H,1-2,5-6,8-11H2/t21-/m1/s1
• InChIKey: PHDFSCMNODFRGN-OAQYLSRUSA-N
• XLogP: 3.79
• TPSA: 70.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde?

The IUPAC name of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde (CID 88580144) is 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde.

What is the SMILES notation for 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde?

The canonical SMILES for 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde is O=CCC1CCN(C(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)CC1.

What is the InChIKey of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde?

The InChIKey is PHDFSCMNODFRGN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c25-17-3-4-20(26)18(14-17)21-2-1-9-30(21)22-7-12-31-23(28-22)19(15-27-31)24(33)29-10-5-16(6-11-29)8-13-32/h3-4,7,12-16,21H,1-2,5-6,8-11H2/t21-/m1/s1.

What are the key properties of 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde?

2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde has a molecular weight of 453.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]acetaldehyde is sourced from PubChem (CID 88580144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).