3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one

C29H30F2N6O3 — CID 137197915

IUPAC3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(-c2ccn(CC)n2)nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1=O
InChIInChI=1S/C29H30F2N6O3/c1-4-17-8-7-9-18(5-2)25(17)37-26(22-11-13-36(6-3)34-22)33-27(38)23(29(37)40)28(39)35-12-10-19(16-35)24-21(31)14-20(30)15-32-24/h7-9,11,13-15,19,38H,4-6,10,12,16H2,1-3H3
InChIKeyFBZWXONZWAXZAN-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.25
Rot. Bonds7

About 3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one

3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one (PubChem CID 137197915) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one
PubChem CID137197915
Molecular FormulaC29H30F2N6O3
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(-c2ccn(CC)n2)nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1=O
InChIInChI=1S/C29H30F2N6O3/c1-4-17-8-7-9-18(5-2)25(17)37-26(22-11-13-36(6-3)34-22)33-27(38)23(29(37)40)28(39)35-12-10-19(16-35)24-21(31)14-20(30)15-32-24/h7-9,11,13-15,19,38H,4-6,10,12,16H2,1-3H3
InChIKeyFBZWXONZWAXZAN-UHFFFAOYSA-N
XLogP4.25
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one (CID 137197915) is 3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one is CCc1cccc(CC)c1-n1c(-c2ccn(CC)n2)nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1=O.
What is the InChIKey of 3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one?
The InChIKey is FBZWXONZWAXZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-4-17-8-7-9-18(5-2)25(17)37-26(22-11-13-36(6-3)34-22)33-27(38)23(29(37)40)28(39)35-12-10-19(16-35)24-21(31)14-20(30)15-32-24/h7-9,11,13-15,19,38H,4-6,10,12,16H2,1-3H3.
What are the key properties of 3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one?
3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one has a molecular weight of 548.59 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-2-(1-ethylpyrazol-3-yl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137197915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).