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

C23H24F3N7O3 — CID 126623747

IUPAC[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
SMILESO=C(c1[nH]nc2ncnc(N[C@@H]3CN(C4COC4)C[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C23H24F3N7O3/c24-11-1-2-15(26)14(3-11)17-4-12(25)5-33(17)23(35)20-19-21(27-10-28-22(19)31-30-20)29-16-6-32(7-18(16)34)13-8-36-9-13/h1-3,10,12-13,16-18,34H,4-9H2,(H2,27,28,29,30,31)/t12-,16+,17+,18+/m0/s1
InChIKeyHYZGCMRBXUZWCT-FCRVUTKVSA-N
MW503.49 g/mol
LogP1.41
Rot. Bonds5

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

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone (PubChem CID 126623747) has the molecular formula C23H24F3N7O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]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-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
PubChem CID126623747
Molecular FormulaC23H24F3N7O3
Molecular Weight503.49 g/mol
Exact Mass503.19
IUPAC Name[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
SMILESO=C(c1[nH]nc2ncnc(N[C@@H]3CN(C4COC4)C[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C23H24F3N7O3/c24-11-1-2-15(26)14(3-11)17-4-12(25)5-33(17)23(35)20-19-21(27-10-28-22(19)31-30-20)29-16-6-32(7-18(16)34)13-8-36-9-13/h1-3,10,12-13,16-18,34H,4-9H2,(H2,27,28,29,30,31)/t12-,16+,17+,18+/m0/s1
InChIKeyHYZGCMRBXUZWCT-FCRVUTKVSA-N
XLogP1.41
TPSA119.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]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-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone (CID 126623747) is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]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-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]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-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone is O=C(c1[nH]nc2ncnc(N[C@@H]3CN(C4COC4)C[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?
The InChIKey is HYZGCMRBXUZWCT-FCRVUTKVSA-N. The full InChI is InChI=1S/C23H24F3N7O3/c24-11-1-2-15(26)14(3-11)17-4-12(25)5-33(17)23(35)20-19-21(27-10-28-22(19)31-30-20)29-16-6-32(7-18(16)34)13-8-36-9-13/h1-3,10,12-13,16-18,34H,4-9H2,(H2,27,28,29,30,31)/t12-,16+,17+,18+/m0/s1.
What are the key properties of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?
[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone has a molecular weight of 503.49 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone is sourced from PubChem (CID 126623747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).