(1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

C27H28FN5O4S — CID 151035892

About (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

(1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 151035892) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 151035892
• Molecular Formula: C27H28FN5O4S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.18
• IUPAC Name: (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
• SMILES: CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(N2CC(C)CC2c2cccc(F)c2)nc1
• InChI: InChI=1S/C27H28FN5O4S/c1-16-9-24(18-5-4-6-20(28)10-18)33(14-16)27-29-12-21(13-30-27)31-26(35)25-23-8-7-22(38(3,36)37)11-19(23)15-32(25)17(2)34/h4-8,10-13,16,24-25H,9,14-15H2,1-3H3,(H,31,35)/t16?,24?,25-/m1/s1
• InChIKey: MBBDNYCKBSONDE-KXEJUPLISA-N
• XLogP: 3.65
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?

The IUPAC name of (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (CID 151035892) is (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

What is the SMILES notation for (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(N2CC(C)CC2c2cccc(F)c2)nc1.

What is the InChIKey of (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?

The InChIKey is MBBDNYCKBSONDE-KXEJUPLISA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-16-9-24(18-5-4-6-20(28)10-18)33(14-16)27-29-12-21(13-30-27)31-26(35)25-23-8-7-22(38(3,36)37)11-19(23)15-32(25)17(2)34/h4-8,10-13,16,24-25H,9,14-15H2,1-3H3,(H,31,35)/t16?,24?,25-/m1/s1.

What are the key properties of (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?

(1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-acetyl-N-[2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 151035892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).