3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one

C28H29FN6O3 — CID 137198078

IUPAC3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(O)c(C(=O)N2CCC(c3ncccc3F)C2)c1=O
InChIInChI=1S/C28H29FN6O3/c1-4-17-8-6-9-18(5-2)24(17)35-25(21-12-14-33(3)32-21)31-26(36)22(28(35)38)27(37)34-15-11-19(16-34)23-20(29)10-7-13-30-23/h6-10,12-14,19,36H,4-5,11,15-16H2,1-3H3
InChIKeyHTIBGKWYXXIXAL-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.63
Rot. Bonds6

About 3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one

3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one (PubChem CID 137198078) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
PubChem CID137198078
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(O)c(C(=O)N2CCC(c3ncccc3F)C2)c1=O
InChIInChI=1S/C28H29FN6O3/c1-4-17-8-6-9-18(5-2)24(17)35-25(21-12-14-33(3)32-21)31-26(36)22(28(35)38)27(37)34-15-11-19(16-34)23-20(29)10-7-13-30-23/h6-10,12-14,19,36H,4-5,11,15-16H2,1-3H3
InChIKeyHTIBGKWYXXIXAL-UHFFFAOYSA-N
XLogP3.63
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.63
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-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
The IUPAC name of 3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one (CID 137198078) is 3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one.
What is the SMILES notation for 3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
The canonical SMILES for 3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one is CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(O)c(C(=O)N2CCC(c3ncccc3F)C2)c1=O.
What is the InChIKey of 3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
The InChIKey is HTIBGKWYXXIXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-4-17-8-6-9-18(5-2)24(17)35-25(21-12-14-33(3)32-21)31-26(36)22(28(35)38)27(37)34-15-11-19(16-34)23-20(29)10-7-13-30-23/h6-10,12-14,19,36H,4-5,11,15-16H2,1-3H3.
What are the key properties of 3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
3-(2,6-diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one has a molecular weight of 516.58 g/mol, XLogP of 3.63, 6 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-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one is sourced from PubChem (CID 137198078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).