(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol

C19H22F2N6O — CID 66804459

IUPAC(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol
SMILESCC(C)[C@@H](O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C19H22F2N6O/c1-10(2)17(28)14-9-27(7-6-22-14)19-13(21)8-12(20)16(24-19)15-11-4-3-5-23-18(11)26-25-15/h3-5,8,10,14,17,22,28H,6-7,9H2,1-2H3,(H,23,25,26)/t14-,17+/m0/s1
InChIKeyBORORTLJQSJYAJ-WMLDXEAASA-N
MW388.42 g/mol
LogP2.09
Rot. Bonds4

About (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol

(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol (PubChem CID 66804459) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol
PubChem CID66804459
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol
SMILESCC(C)[C@@H](O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1
InChIInChI=1S/C19H22F2N6O/c1-10(2)17(28)14-9-27(7-6-22-14)19-13(21)8-12(20)16(24-19)15-11-4-3-5-23-18(11)26-25-15/h3-5,8,10,14,17,22,28H,6-7,9H2,1-2H3,(H,23,25,26)/t14-,17+/m0/s1
InChIKeyBORORTLJQSJYAJ-WMLDXEAASA-N
XLogP2.09
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol?
The IUPAC name of (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol (CID 66804459) is (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol is CC(C)[C@@H](O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2F)CCN1.
What is the InChIKey of (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol?
The InChIKey is BORORTLJQSJYAJ-WMLDXEAASA-N. The full InChI is InChI=1S/C19H22F2N6O/c1-10(2)17(28)14-9-27(7-6-22-14)19-13(21)8-12(20)16(24-19)15-11-4-3-5-23-18(11)26-25-15/h3-5,8,10,14,17,22,28H,6-7,9H2,1-2H3,(H,23,25,26)/t14-,17+/m0/s1.
What are the key properties of (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol?
(1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol has a molecular weight of 388.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S)-4-[3,5-difluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 66804459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).