[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

C22H21F3N6O3 — CID 126665397

IUPAC[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
SMILESO=C(c1[nH]nc2ncnc(N[C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H21F3N6O3/c23-8-1-2-13(25)12(3-8)14-4-9(24)6-31(14)22(34)17-15-20(26-7-27-21(15)30-29-17)28-16-10-5-11(10)18(32)19(16)33/h1-3,7,9-11,14,16,18-19,32-33H,4-6H2,(H2,26,27,28,29,30)/t9-,10-,11+,14+,16+,18+,19-/m0/s1
InChIKeyAEYKOYYRRPSEGJ-NOOBWMCZSA-N
MW474.44 g/mol
LogP1.71
Rot. Bonds4

About [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone (PubChem CID 126665397) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]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-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
PubChem CID126665397
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
SMILESO=C(c1[nH]nc2ncnc(N[C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H21F3N6O3/c23-8-1-2-13(25)12(3-8)14-4-9(24)6-31(14)22(34)17-15-20(26-7-27-21(15)30-29-17)28-16-10-5-11(10)18(32)19(16)33/h1-3,7,9-11,14,16,18-19,32-33H,4-6H2,(H2,26,27,28,29,30)/t9-,10-,11+,14+,16+,18+,19-/m0/s1
InChIKeyAEYKOYYRRPSEGJ-NOOBWMCZSA-N
XLogP1.71
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]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-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]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-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone (CID 126665397) is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]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-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]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-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone is O=C(c1[nH]nc2ncnc(N[C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)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-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?
The InChIKey is AEYKOYYRRPSEGJ-NOOBWMCZSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c23-8-1-2-13(25)12(3-8)14-4-9(24)6-31(14)22(34)17-15-20(26-7-27-21(15)30-29-17)28-16-10-5-11(10)18(32)19(16)33/h1-3,7,9-11,14,16,18-19,32-33H,4-6H2,(H2,26,27,28,29,30)/t9-,10-,11+,14+,16+,18+,19-/m0/s1.
What are the key properties of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone?
[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone has a molecular weight of 474.44 g/mol, XLogP of 1.71, 4 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-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone is sourced from PubChem (CID 126665397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).