[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C28H37F2N3O3 — CID 90017668

IUPAC[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(O)C4)c(F)c3)nc2)CC1
InChIInChI=1S/C28H37F2N3O3/c1-3-28(30,4-2)19-32-12-9-20(10-13-32)18-36-23-6-8-26(31-16-23)21-5-7-24(25(29)15-21)27(35)33-14-11-22(34)17-33/h5-8,15-16,20,22,34H,3-4,9-14,17-19H2,1-2H3
InChIKeyRCYNVYGXLHZJGB-UHFFFAOYSA-N
MW501.62 g/mol
LogP4.71
Rot. Bonds9

About [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 90017668) has the molecular formula C28H37F2N3O3 and a molecular weight of 501.62 g/mol. Its IUPAC name is [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID90017668
Molecular FormulaC28H37F2N3O3
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Name[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(O)C4)c(F)c3)nc2)CC1
InChIInChI=1S/C28H37F2N3O3/c1-3-28(30,4-2)19-32-12-9-20(10-13-32)18-36-23-6-8-26(31-16-23)21-5-7-24(25(29)15-21)27(35)33-14-11-22(34)17-33/h5-8,15-16,20,22,34H,3-4,9-14,17-19H2,1-2H3
InChIKeyRCYNVYGXLHZJGB-UHFFFAOYSA-N
XLogP4.71
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 118109978
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017549
1-[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]piperidine-4-carboxamide
CID 90016973
[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90017646
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 72700173
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
CID 138672786
(2S,4R)-1-[2-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 118109799
[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90019084
5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methylamino]-2-[3-fluoro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]benzonitrile
CID 138672568
1-[2-fluoro-4-[5-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
CID 118109688
(2S,4S)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxamide
CID 118118967
[6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-pyridinyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017119

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 90017668) is [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(O)C4)c(F)c3)nc2)CC1.
What is the InChIKey of [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is RCYNVYGXLHZJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N3O3/c1-3-28(30,4-2)19-32-12-9-20(10-13-32)18-36-23-6-8-26(31-16-23)21-5-7-24(25(29)15-21)27(35)33-14-11-22(34)17-33/h5-8,15-16,20,22,34H,3-4,9-14,17-19H2,1-2H3.
What are the key properties of [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 501.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 90017668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).