1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one

C17H17F2N3O — CID 126794912

IUPAC1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
SMILESO=C(CCc1ccncn1)N1CCC(c2c(F)cccc2F)C1
InChIInChI=1S/C17H17F2N3O/c18-14-2-1-3-15(19)17(14)12-7-9-22(10-12)16(23)5-4-13-6-8-20-11-21-13/h1-3,6,8,11-12H,4-5,7,9-10H2
InChIKeyFINLPIYCEUMMQJ-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.70
Rot. Bonds4

About 1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one

1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one (PubChem CID 126794912) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
PubChem CID126794912
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
SMILESO=C(CCc1ccncn1)N1CCC(c2c(F)cccc2F)C1
InChIInChI=1S/C17H17F2N3O/c18-14-2-1-3-15(19)17(14)12-7-9-22(10-12)16(23)5-4-13-6-8-20-11-21-13/h1-3,6,8,11-12H,4-5,7,9-10H2
InChIKeyFINLPIYCEUMMQJ-UHFFFAOYSA-N
XLogP2.70
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluorophenyl)-1-[(2S)-2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]propan-1-one
CID 124972560
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 164633243
1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
CID 126776469
3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
CID 124741803
3-[(2R)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
CID 124741802
1-[3-(2-fluorophenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70722217
2-(3-fluorophenyl)-1-[(2S)-2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]ethanone
CID 125024352
[1-(2-fluorophenyl)cyclopropyl]-[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methanone
CID 110116390
3-(2-fluorophenyl)-1-[3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110104760
1-[3-(methylamino)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81466575
3-pyridin-3-yl-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 118778975
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 124617132

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one?
The IUPAC name of 1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one (CID 126794912) is 1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one.
What is the SMILES notation for 1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one?
The canonical SMILES for 1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one is O=C(CCc1ccncn1)N1CCC(c2c(F)cccc2F)C1.
What is the InChIKey of 1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one?
The InChIKey is FINLPIYCEUMMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O/c18-14-2-1-3-15(19)17(14)12-7-9-22(10-12)16(23)5-4-13-6-8-20-11-21-13/h1-3,6,8,11-12H,4-5,7,9-10H2.
What are the key properties of 1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one?
1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one has a molecular weight of 317.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-pyrimidin-4-ylpropan-1-one is sourced from PubChem (CID 126794912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).