[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

C26H34F2N4O3 — CID 90017646

IUPAC[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC[C@@H](O)C4)c(F)c3)nc2)CC1
InChIInChI=1S/C26H34F2N4O3/c1-26(2,28)17-31-10-7-18(8-11-31)16-35-21-13-29-24(30-14-21)19-5-6-22(23(27)12-19)25(34)32-9-3-4-20(33)15-32/h5-6,12-14,18,20,33H,3-4,7-11,15-17H2,1-2H3/t20-/m1/s1
InChIKeyWVOABOPBNVTVDU-HXUWFJFHSA-N
MW488.58 g/mol
LogP3.72
Rot. Bonds7

About [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 90017646) has the molecular formula C26H34F2N4O3 and a molecular weight of 488.58 g/mol. Its IUPAC name is [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
PubChem CID90017646
Molecular FormulaC26H34F2N4O3
Molecular Weight488.58 g/mol
Exact Mass488.26
IUPAC Name[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC[C@@H](O)C4)c(F)c3)nc2)CC1
InChIInChI=1S/C26H34F2N4O3/c1-26(2,28)17-31-10-7-18(8-11-31)16-35-21-13-29-24(30-14-21)19-5-6-22(23(27)12-19)25(34)32-9-3-4-20(33)15-32/h5-6,12-14,18,20,33H,3-4,7-11,15-17H2,1-2H3/t20-/m1/s1
InChIKeyWVOABOPBNVTVDU-HXUWFJFHSA-N
XLogP3.72
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.72
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-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [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) is [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is CC(C)(F)CN1CCC(COc2cnc(-c3ccc(C(=O)N4CCC[C@@H](O)C4)c(F)c3)nc2)CC1.
What is the InChIKey of [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is WVOABOPBNVTVDU-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34F2N4O3/c1-26(2,28)17-31-10-7-18(8-11-31)16-35-21-13-29-24(30-14-21)19-5-6-22(23(27)12-19)25(34)32-9-3-4-20(33)15-32/h5-6,12-14,18,20,33H,3-4,7-11,15-17H2,1-2H3/t20-/m1/s1.
What are the key properties of [2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
[2-fluoro-4-[5-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 488.58 g/mol, XLogP of 3.72, 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-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 90017646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).