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

C30H30F2N6O3 — CID 137198146

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

2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one (PubChem CID 137198146) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one
• PubChem CID: 137198146
• Molecular Formula: C30H30F2N6O3
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one
• SMILES: CCc1cccc(CC)c1-n1c(-c2ccn(C3CC3)n2)nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1=O
• InChI: InChI=1S/C30H30F2N6O3/c1-3-17-6-5-7-18(4-2)26(17)38-27(23-11-13-37(35-23)21-8-9-21)34-28(39)24(30(38)41)29(40)36-12-10-19(16-36)25-22(32)14-20(31)15-33-25/h5-7,11,13-15,19,21,39H,3-4,8-10,12,16H2,1-2H3
• InChIKey: RKJQCXPJBCMIIX-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one?

The IUPAC name of 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one (CID 137198146) is 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one.

What is the SMILES notation for 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one?

The canonical SMILES for 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one is CCc1cccc(CC)c1-n1c(-c2ccn(C3CC3)n2)nc(O)c(C(=O)N2CCC(c3ncc(F)cc3F)C2)c1=O.

What is the InChIKey of 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one?

The InChIKey is RKJQCXPJBCMIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-3-17-6-5-7-18(4-2)26(17)38-27(23-11-13-37(35-23)21-8-9-21)34-28(39)24(30(38)41)29(40)36-12-10-19(16-36)25-22(32)14-20(31)15-33-25/h5-7,11,13-15,19,21,39H,3-4,8-10,12,16H2,1-2H3.

What are the key properties of 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one?

2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one has a molecular weight of 560.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclopropylpyrazol-3-yl)-3-(2,6-diethylphenyl)-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137198146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).