[5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone

C22H26F2N4O2 — CID 143925074

IUPAC[5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCN1CCC(COc2c(F)cc(-c3cnc(C(=O)N4CCCC4)nc3)cc2F)CC1
InChIInChI=1S/C22H26F2N4O2/c1-27-8-4-15(5-9-27)14-30-20-18(23)10-16(11-19(20)24)17-12-25-21(26-13-17)22(29)28-6-2-3-7-28/h10-13,15H,2-9,14H2,1H3
InChIKeyBUUYVTSRRXWFKP-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.38
Rot. Bonds5

About [5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone

[5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 143925074) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is [5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID143925074
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name[5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCN1CCC(COc2c(F)cc(-c3cnc(C(=O)N4CCCC4)nc3)cc2F)CC1
InChIInChI=1S/C22H26F2N4O2/c1-27-8-4-15(5-9-27)14-30-20-18(23)10-16(11-19(20)24)17-12-25-21(26-13-17)22(29)28-6-2-3-7-28/h10-13,15H,2-9,14H2,1H3
InChIKeyBUUYVTSRRXWFKP-UHFFFAOYSA-N
XLogP3.38
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone (CID 143925074) is [5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone is CN1CCC(COc2c(F)cc(-c3cnc(C(=O)N4CCCC4)nc3)cc2F)CC1.
What is the InChIKey of [5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BUUYVTSRRXWFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-27-8-4-15(5-9-27)14-30-20-18(23)10-16(11-19(20)24)17-12-25-21(26-13-17)22(29)28-6-2-3-7-28/h10-13,15H,2-9,14H2,1H3.
What are the key properties of [5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone?
[5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 416.47 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,5-difluoro-4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 143925074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).