(2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol

C22H27FN6O — CID 59321769

IUPAC(2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol
SMILESC[C@H](O)[C@H](C)n1cc(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C22H27FN6O/c1-16(17(2)30)29-15-18(13-26-29)14-27-9-11-28(12-10-27)22-21(24-7-8-25-22)19-3-5-20(23)6-4-19/h3-8,13,15-17,30H,9-12,14H2,1-2H3/t16-,17-/m0/s1
InChIKeyQSWXAZCFZGJITH-IRXDYDNUSA-N
MW410.50 g/mol
LogP2.74
Rot. Bonds6

About (2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol

(2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol (PubChem CID 59321769) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is (2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol
PubChem CID59321769
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name(2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol
SMILESC[C@H](O)[C@H](C)n1cc(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C22H27FN6O/c1-16(17(2)30)29-15-18(13-26-29)14-27-9-11-28(12-10-27)22-21(24-7-8-25-22)19-3-5-20(23)6-4-19/h3-8,13,15-17,30H,9-12,14H2,1-2H3/t16-,17-/m0/s1
InChIKeyQSWXAZCFZGJITH-IRXDYDNUSA-N
XLogP2.74
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol?
The IUPAC name of (2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol (CID 59321769) is (2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol.
What is the SMILES notation for (2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol?
The canonical SMILES for (2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol is C[C@H](O)[C@H](C)n1cc(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of (2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol?
The InChIKey is QSWXAZCFZGJITH-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-16(17(2)30)29-15-18(13-26-29)14-27-9-11-28(12-10-27)22-21(24-7-8-25-22)19-3-5-20(23)6-4-19/h3-8,13,15-17,30H,9-12,14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol?
(2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol has a molecular weight of 410.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]butan-2-ol is sourced from PubChem (CID 59321769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).