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

C22H21F5N6O2 — CID 126666967

IUPAC[4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
SMILESO=C(c1[nH]nc2ncnc(NC3CCCC(F)(F)[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H21F5N6O2/c23-10-3-4-13(25)12(6-10)15-7-11(24)8-33(15)21(35)17-16-19(28-9-29-20(16)32-31-17)30-14-2-1-5-22(26,27)18(14)34/h3-4,6,9,11,14-15,18,34H,1-2,5,7-8H2,(H2,28,29,30,31,32)/t11-,14?,15+,18-/m0/s1
InChIKeyXYTYESOSTZVNME-BOOYNXLISA-N
MW496.44 g/mol
LogP3.52
Rot. Bonds4

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

[4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone (PubChem CID 126666967) has the molecular formula C22H21F5N6O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is [4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
PubChem CID126666967
Molecular FormulaC22H21F5N6O2
Molecular Weight496.44 g/mol
Exact Mass496.16
IUPAC Name[4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
SMILESO=C(c1[nH]nc2ncnc(NC3CCCC(F)(F)[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H21F5N6O2/c23-10-3-4-13(25)12(6-10)15-7-11(24)8-33(15)21(35)17-16-19(28-9-29-20(16)32-31-17)30-14-2-1-5-22(26,27)18(14)34/h3-4,6,9,11,14-15,18,34H,1-2,5,7-8H2,(H2,28,29,30,31,32)/t11-,14?,15+,18-/m0/s1
InChIKeyXYTYESOSTZVNME-BOOYNXLISA-N
XLogP3.52
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of [4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone (CID 126666967) is [4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-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-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone is O=C(c1[nH]nc2ncnc(NC3CCCC(F)(F)[C@H]3O)c12)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of [4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?
The InChIKey is XYTYESOSTZVNME-BOOYNXLISA-N. The full InChI is InChI=1S/C22H21F5N6O2/c23-10-3-4-13(25)12(6-10)15-7-11(24)8-33(15)21(35)17-16-19(28-9-29-20(16)32-31-17)30-14-2-1-5-22(26,27)18(14)34/h3-4,6,9,11,14-15,18,34H,1-2,5,7-8H2,(H2,28,29,30,31,32)/t11-,14?,15+,18-/m0/s1.
What are the key properties of [4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone?
[4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone has a molecular weight of 496.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 126666967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).