[5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol

C20H26F2N4O3 — CID 90037826

IUPAC[5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol
SMILESCC(C)Nc1nc(CO)c(CO)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H26F2N4O3/c1-12(2)23-19-20(25-17(11-28)16(10-27)24-19)26-7-5-14(6-8-26)29-18-4-3-13(21)9-15(18)22/h3-4,9,12,14,27-28H,5-8,10-11H2,1-2H3,(H,23,24)
InChIKeyYYVCQIPRHPPQEM-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.61
Rot. Bonds7

About [5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol

[5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol (PubChem CID 90037826) has the molecular formula C20H26F2N4O3 and a molecular weight of 408.45 g/mol. Its IUPAC name is [5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol
PubChem CID90037826
Molecular FormulaC20H26F2N4O3
Molecular Weight408.45 g/mol
Exact Mass408.20
IUPAC Name[5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol
SMILESCC(C)Nc1nc(CO)c(CO)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H26F2N4O3/c1-12(2)23-19-20(25-17(11-28)16(10-27)24-19)26-7-5-14(6-8-26)29-18-4-3-13(21)9-15(18)22/h3-4,9,12,14,27-28H,5-8,10-11H2,1-2H3,(H,23,24)
InChIKeyYYVCQIPRHPPQEM-UHFFFAOYSA-N
XLogP2.61
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol?
The IUPAC name of [5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol (CID 90037826) is [5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol.
What is the SMILES notation for [5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol?
The canonical SMILES for [5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol is CC(C)Nc1nc(CO)c(CO)nc1N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of [5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol?
The InChIKey is YYVCQIPRHPPQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O3/c1-12(2)23-19-20(25-17(11-28)16(10-27)24-19)26-7-5-14(6-8-26)29-18-4-3-13(21)9-15(18)22/h3-4,9,12,14,27-28H,5-8,10-11H2,1-2H3,(H,23,24).
What are the key properties of [5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol?
[5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol has a molecular weight of 408.45 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(hydroxymethyl)-6-(propan-2-ylamino)pyrazin-2-yl]methanol is sourced from PubChem (CID 90037826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).