(1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

C26H28FN5O4S — CID 146388197

About (1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

(1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146388197) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is (1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 146388197
• Molecular Formula: C26H28FN5O4S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.18
• IUPAC Name: (1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
• SMILES: CC(O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ncc(N2CCCC2c2cccc(F)c2)cn1
• InChI: InChI=1S/C26H28FN5O4S/c1-16(33)32-15-18-12-21(37(2,35)36)8-9-22(18)24(32)25(34)30-26-28-13-20(14-29-26)31-10-4-7-23(31)17-5-3-6-19(27)11-17/h3,5-6,8-9,11-14,16,23-24,33H,4,7,10,15H2,1-2H3,(H,28,29,30,34)/t16?,23?,24-/m1/s1
• InChIKey: ZBTNIRKOVRGSSD-IYLPNUTASA-N
• XLogP: 3.19
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (CID 146388197) is (1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

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

The canonical SMILES for (1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is CC(O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ncc(N2CCCC2c2cccc(F)c2)cn1.

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

The InChIKey is ZBTNIRKOVRGSSD-IYLPNUTASA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-16(33)32-15-18-12-21(37(2,35)36)8-9-22(18)24(32)25(34)30-26-28-13-20(14-29-26)31-10-4-7-23(31)17-5-3-6-19(27)11-17/h3,5-6,8-9,11-14,16,23-24,33H,4,7,10,15H2,1-2H3,(H,28,29,30,34)/t16?,23?,24-/m1/s1.

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

(1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]-2-(1-hydroxyethyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146388197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).