[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone

C23H23F5N6O3 — CID 126646167

About [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone

[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone (PubChem CID 126646167) has the molecular formula C23H23F5N6O3 and a molecular weight of 526.47 g/mol. Its IUPAC name is [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
• PubChem CID: 126646167
• Molecular Formula: C23H23F5N6O3
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.18
• IUPAC Name: [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
• SMILES: O=C(c1nn(CO)c2ncnc(N[C@@H]3C[C@@H](C(F)F)C[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
• InChI: InChI=1S/C23H23F5N6O3/c24-11-1-2-14(26)13(5-11)16-6-12(25)7-33(16)23(37)19-18-21(29-8-30-22(18)34(9-35)32-19)31-15-3-10(20(27)28)4-17(15)36/h1-2,5,8,10,12,15-17,20,35-36H,3-4,6-7,9H2,(H,29,30,31)/t10-,12+,15-,16-,17-/m1/s1
• InChIKey: RBBLJBDABBNVSF-UEHLDXLESA-N
• XLogP: 2.80
• TPSA: 116.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone (CID 126646167) is [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone.

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

The canonical SMILES for [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone is O=C(c1nn(CO)c2ncnc(N[C@@H]3C[C@@H](C(F)F)C[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F.

What is the InChIKey of [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?

The InChIKey is RBBLJBDABBNVSF-UEHLDXLESA-N. The full InChI is InChI=1S/C23H23F5N6O3/c24-11-1-2-14(26)13(5-11)16-6-12(25)7-33(16)23(37)19-18-21(29-8-30-22(18)34(9-35)32-19)31-15-3-10(20(27)28)4-17(15)36/h1-2,5,8,10,12,15-17,20,35-36H,3-4,6-7,9H2,(H,29,30,31)/t10-,12+,15-,16-,17-/m1/s1.

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

[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone has a molecular weight of 526.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-1-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 126646167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).