(3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol

C26H37FN4O3 — CID 134420675

IUPAC(3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol
SMILESCC(C)(F)CN1CCC(COc2cnc(-c3ccc([C@@H](O)N4CCC[C@H](O)C4)cc3)cn2)CC1
InChIInChI=1S/C26H37FN4O3/c1-26(2,27)18-30-12-9-19(10-13-30)17-34-24-15-28-23(14-29-24)20-5-7-21(8-6-20)25(33)31-11-3-4-22(32)16-31/h5-8,14-15,19,22,25,32-33H,3-4,9-13,16-18H2,1-2H3/t22-,25+/m0/s1
InChIKeyYZLWPTMIRRJUAA-WIOPSUGQSA-N
MW472.61 g/mol
LogP3.43
Rot. Bonds8

About (3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol

(3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol (PubChem CID 134420675) has the molecular formula C26H37FN4O3 and a molecular weight of 472.61 g/mol. Its IUPAC name is (3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol
PubChem CID134420675
Molecular FormulaC26H37FN4O3
Molecular Weight472.61 g/mol
Exact Mass472.28
IUPAC Name(3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol
SMILESCC(C)(F)CN1CCC(COc2cnc(-c3ccc([C@@H](O)N4CCC[C@H](O)C4)cc3)cn2)CC1
InChIInChI=1S/C26H37FN4O3/c1-26(2,27)18-30-12-9-19(10-13-30)17-34-24-15-28-23(14-29-24)20-5-7-21(8-6-20)25(33)31-11-3-4-22(32)16-31/h5-8,14-15,19,22,25,32-33H,3-4,9-13,16-18H2,1-2H3/t22-,25+/m0/s1
InChIKeyYZLWPTMIRRJUAA-WIOPSUGQSA-N
XLogP3.43
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol (CID 134420675) is (3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol is CC(C)(F)CN1CCC(COc2cnc(-c3ccc([C@@H](O)N4CCC[C@H](O)C4)cc3)cn2)CC1.
What is the InChIKey of (3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol?
The InChIKey is YZLWPTMIRRJUAA-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H37FN4O3/c1-26(2,27)18-30-12-9-19(10-13-30)17-34-24-15-28-23(14-29-24)20-5-7-21(8-6-20)25(33)31-11-3-4-22(32)16-31/h5-8,14-15,19,22,25,32-33H,3-4,9-13,16-18H2,1-2H3/t22-,25+/m0/s1.
What are the key properties of (3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol?
(3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol has a molecular weight of 472.61 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(R)-[4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-hydroxymethyl]piperidin-3-ol is sourced from PubChem (CID 134420675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).