N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide

C30H31FN6O4 — CID 58268845

About N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide

N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide (PubChem CID 58268845) has the molecular formula C30H31FN6O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide
• PubChem CID: 58268845
• Molecular Formula: C30H31FN6O4
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.24
• IUPAC Name: N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide
• SMILES: CCCn1c(C)c(C(=O)Cc2ccc(Oc3cc(NC(=O)N4CCCC4)ncn3)c(F)c2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H31FN6O4/c1-3-13-36-20(2)28(29(39)37(36)22-9-5-4-6-10-22)24(38)17-21-11-12-25(23(31)16-21)41-27-18-26(32-19-33-27)34-30(40)35-14-7-8-15-35/h4-6,9-12,16,18-19H,3,7-8,13-15,17H2,1-2H3,(H,32,33,34,40)
• InChIKey: SGGNLCBIBIUBCM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 111.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide (CID 58268845) is N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide is CCCn1c(C)c(C(=O)Cc2ccc(Oc3cc(NC(=O)N4CCCC4)ncn3)c(F)c2)c(=O)n1-c1ccccc1.

What is the InChIKey of N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide?

The InChIKey is SGGNLCBIBIUBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4/c1-3-13-36-20(2)28(29(39)37(36)22-9-5-4-6-10-22)24(38)17-21-11-12-25(23(31)16-21)41-27-18-26(32-19-33-27)34-30(40)35-14-7-8-15-35/h4-6,9-12,16,18-19H,3,7-8,13-15,17H2,1-2H3,(H,32,33,34,40).

What are the key properties of N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide?

N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-fluoro-4-[2-(3-methyl-5-oxo-1-phenyl-2-propylpyrazol-4-yl)-2-oxoethyl]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 58268845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).