[(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol

C14H19F2N5O — CID 166105167

IUPAC[(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol
SMILESC[C@H]1CC[C@@H](CO)CN1c1cnc2cnn(CC(F)F)c2n1
InChIInChI=1S/C14H19F2N5O/c1-9-2-3-10(8-22)6-20(9)13-5-17-11-4-18-21(7-12(15)16)14(11)19-13/h4-5,9-10,12,22H,2-3,6-8H2,1H3/t9-,10+/m0/s1
InChIKeyRHKMRRFTSACULJ-VHSXEESVSA-N
MW311.34 g/mol
LogP1.69
Rot. Bonds4

About [(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol

[(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol (PubChem CID 166105167) has the molecular formula C14H19F2N5O and a molecular weight of 311.34 g/mol. Its IUPAC name is [(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol
PubChem CID166105167
Molecular FormulaC14H19F2N5O
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name[(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol
SMILESC[C@H]1CC[C@@H](CO)CN1c1cnc2cnn(CC(F)F)c2n1
InChIInChI=1S/C14H19F2N5O/c1-9-2-3-10(8-22)6-20(9)13-5-17-11-4-18-21(7-12(15)16)14(11)19-13/h4-5,9-10,12,22H,2-3,6-8H2,1H3/t9-,10+/m0/s1
InChIKeyRHKMRRFTSACULJ-VHSXEESVSA-N
XLogP1.69
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol?
The IUPAC name of [(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol (CID 166105167) is [(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol.
What is the SMILES notation for [(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol?
The canonical SMILES for [(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol is C[C@H]1CC[C@@H](CO)CN1c1cnc2cnn(CC(F)F)c2n1.
What is the InChIKey of [(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol?
The InChIKey is RHKMRRFTSACULJ-VHSXEESVSA-N. The full InChI is InChI=1S/C14H19F2N5O/c1-9-2-3-10(8-22)6-20(9)13-5-17-11-4-18-21(7-12(15)16)14(11)19-13/h4-5,9-10,12,22H,2-3,6-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of [(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol?
[(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol has a molecular weight of 311.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-1-[1-(2,2-difluoroethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylpiperidin-3-yl]methanol is sourced from PubChem (CID 166105167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).