[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C25H32F2N4O3 — CID 90017382

IUPAC[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC(O)C4)cc3F)cn2)CC1
InChIInChI=1S/C25H32F2N4O3/c1-25(2,27)16-30-8-5-17(6-9-30)15-34-23-13-28-22(12-29-23)20-4-3-18(11-21(20)26)24(33)31-10-7-19(32)14-31/h3-4,11-13,17,19,32H,5-10,14-16H2,1-2H3
InChIKeyFVFOFSLFIRUCQQ-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.33
Rot. Bonds7

About [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 90017382) has the molecular formula C25H32F2N4O3 and a molecular weight of 474.55 g/mol. Its IUPAC name is [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID90017382
Molecular FormulaC25H32F2N4O3
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC(O)C4)cc3F)cn2)CC1
InChIInChI=1S/C25H32F2N4O3/c1-25(2,27)16-30-8-5-17(6-9-30)15-34-23-13-28-22(12-29-23)20-4-3-18(11-21(20)26)24(33)31-10-7-19(32)14-31/h3-4,11-13,17,19,32H,5-10,14-16H2,1-2H3
InChIKeyFVFOFSLFIRUCQQ-UHFFFAOYSA-N
XLogP3.33
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 90017382) is [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is CC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC(O)C4)cc3F)cn2)CC1.
What is the InChIKey of [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is FVFOFSLFIRUCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O3/c1-25(2,27)16-30-8-5-17(6-9-30)15-34-23-13-28-22(12-29-23)20-4-3-18(11-21(20)26)24(33)31-10-7-19(32)14-31/h3-4,11-13,17,19,32H,5-10,14-16H2,1-2H3.
What are the key properties of [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 474.55 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrazin-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 90017382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).