[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

C28H37FN4O3 — CID 118147987

IUPAC[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCC1(CN2CCC(COc3cnc(-c4ccc(C(=O)N5CCC[C@@H](O)C5)c(F)c4)cn3)CC2)CCC1
InChIInChI=1S/C28H37FN4O3/c1-28(9-3-10-28)19-32-12-7-20(8-13-32)18-36-26-16-30-25(15-31-26)21-5-6-23(24(29)14-21)27(35)33-11-2-4-22(34)17-33/h5-6,14-16,20,22,34H,2-4,7-13,17-19H2,1H3/t22-/m1/s1
InChIKeyUWFCUXJHTPYOOK-JOCHJYFZSA-N
MW496.63 g/mol
LogP4.16
Rot. Bonds7

About [2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 118147987) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is [2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
PubChem CID118147987
Molecular FormulaC28H37FN4O3
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Name[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCC1(CN2CCC(COc3cnc(-c4ccc(C(=O)N5CCC[C@@H](O)C5)c(F)c4)cn3)CC2)CCC1
InChIInChI=1S/C28H37FN4O3/c1-28(9-3-10-28)19-32-12-7-20(8-13-32)18-36-26-16-30-25(15-31-26)21-5-6-23(24(29)14-21)27(35)33-11-2-4-22(34)17-33/h5-6,14-16,20,22,34H,2-4,7-13,17-19H2,1H3/t22-/m1/s1
InChIKeyUWFCUXJHTPYOOK-JOCHJYFZSA-N
XLogP4.16
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (CID 118147987) is [2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is CC1(CN2CCC(COc3cnc(-c4ccc(C(=O)N5CCC[C@@H](O)C5)c(F)c4)cn3)CC2)CCC1.
What is the InChIKey of [2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is UWFCUXJHTPYOOK-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-28(9-3-10-28)19-32-12-7-20(8-13-32)18-36-26-16-30-25(15-31-26)21-5-6-23(24(29)14-21)27(35)33-11-2-4-22(34)17-33/h5-6,14-16,20,22,34H,2-4,7-13,17-19H2,1H3/t22-/m1/s1.
What are the key properties of [2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 496.63 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 118147987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).