[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

C24H27F3N6O3 — CID 126646195

About [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone (PubChem CID 126646195) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
• PubChem CID: 126646195
• Molecular Formula: C24H27F3N6O3
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.21
• IUPAC Name: [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
• SMILES: CC(C)(O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3n[nH]c(C(=O)N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)c23)C1
• InChI: InChI=1S/C24H27F3N6O3/c1-24(2,36)11-5-16(18(34)6-11)30-21-19-20(31-32-22(19)29-10-28-21)23(35)33-9-13(26)8-17(33)14-7-12(25)3-4-15(14)27/h3-4,7,10-11,13,16-18,34,36H,5-6,8-9H2,1-2H3,(H2,28,29,30,31,32)/t11-,13+,16-,17-,18-/m1/s1
• InChIKey: BQSGVGMZPXFTNX-OMCPHZPLSA-N
• XLogP: 2.88
• TPSA: 127.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?

The IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone (CID 126646195) is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone.

What is the SMILES notation for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?

The canonical SMILES for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone is CC(C)(O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3n[nH]c(C(=O)N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)c23)C1.

What is the InChIKey of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?

The InChIKey is BQSGVGMZPXFTNX-OMCPHZPLSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-24(2,36)11-5-16(18(34)6-11)30-21-19-20(31-32-22(19)29-10-28-21)23(35)33-9-13(26)8-17(33)14-7-12(25)3-4-15(14)27/h3-4,7,10-11,13,16-18,34,36H,5-6,8-9H2,1-2H3,(H2,28,29,30,31,32)/t11-,13+,16-,17-,18-/m1/s1.

What are the key properties of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone has a molecular weight of 504.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone is sourced from PubChem (CID 126646195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).