tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate

C30H33FN4O4S — CID 146388181

About tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146388181) has the molecular formula C30H33FN4O4S and a molecular weight of 564.68 g/mol. Its IUPAC name is tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 146388181
• Molecular Formula: C30H33FN4O4S
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.22
• IUPAC Name: tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate
• SMILES: CS(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2C(=O)Nc1ccc(N2CCCC2c2cccc(F)c2)cn1
• InChI: InChI=1S/C30H33FN4O4S/c1-30(2,3)39-29(37)35-18-20-16-23(40(4)38)11-12-24(20)27(35)28(36)33-26-13-10-22(17-32-26)34-14-6-9-25(34)19-7-5-8-21(31)15-19/h5,7-8,10-13,15-17,25,27H,6,9,14,18H2,1-4H3,(H,32,33,36)
• InChIKey: XDRPAGDRXFKVKD-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate (CID 146388181) is tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate is CS(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2C(=O)Nc1ccc(N2CCCC2c2cccc(F)c2)cn1.

What is the InChIKey of tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is XDRPAGDRXFKVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4S/c1-30(2,3)39-29(37)35-18-20-16-23(40(4)38)11-12-24(20)27(35)28(36)33-26-13-10-22(17-32-26)34-14-6-9-25(34)19-7-5-8-21(31)15-19/h5,7-8,10-13,15-17,25,27H,6,9,14,18H2,1-4H3,(H,32,33,36).

What are the key properties of tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate?

tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 564.68 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]carbamoyl]-5-methylsulfinyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146388181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).