4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine

C27H25FN6O2S — CID 176613917

About 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine

4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 176613917) has the molecular formula C27H25FN6O2S and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 176613917
• Molecular Formula: C27H25FN6O2S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.17
• IUPAC Name: 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: C[C@@H]1C[C@@H](n2cc(-c3ncnc4[nH]c(-c5ccccc5)cc34)c(-c3ccc(F)cc3)n2)CN1S(C)(=O)=O
• InChI: InChI=1S/C27H25FN6O2S/c1-17-12-21(14-34(17)37(2,35)36)33-15-23(25(32-33)19-8-10-20(28)11-9-19)26-22-13-24(18-6-4-3-5-7-18)31-27(22)30-16-29-26/h3-11,13,15-17,21H,12,14H2,1-2H3,(H,29,30,31)/t17-,21-/m1/s1
• InChIKey: DNMHORQPZSYUAS-DYESRHJHSA-N
• XLogP: 4.89
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine (CID 176613917) is 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine is C[C@@H]1C[C@@H](n2cc(-c3ncnc4[nH]c(-c5ccccc5)cc34)c(-c3ccc(F)cc3)n2)CN1S(C)(=O)=O.

What is the InChIKey of 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is DNMHORQPZSYUAS-DYESRHJHSA-N. The full InChI is InChI=1S/C27H25FN6O2S/c1-17-12-21(14-34(17)37(2,35)36)33-15-23(25(32-33)19-8-10-20(28)11-9-19)26-22-13-24(18-6-4-3-5-7-18)31-27(22)30-16-29-26/h3-11,13,15-17,21H,12,14H2,1-2H3,(H,29,30,31)/t17-,21-/m1/s1.

What are the key properties of 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine?

4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 516.60 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-fluorophenyl)-1-[(3R,5R)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]pyrazol-4-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 176613917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).