N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

C35H34FN5O5S — CID 162460612

About N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide

N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 162460612) has the molecular formula C35H34FN5O5S and a molecular weight of 655.75 g/mol. Its IUPAC name is N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• PubChem CID: 162460612
• Molecular Formula: C35H34FN5O5S
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.23
• IUPAC Name: N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
• SMILES: Cc1c(NC(=O)N2CC(O)C(CC(C)C)C2)cc(F)cc1-c1ncnc2c1cc(-c1ccc(C=O)cc1)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H34FN5O5S/c1-21(2)13-25-17-40(18-32(25)43)35(44)39-30-15-26(36)14-28(22(30)3)33-29-16-31(24-11-9-23(19-42)10-12-24)41(34(29)38-20-37-33)47(45,46)27-7-5-4-6-8-27/h4-12,14-16,19-21,25,32,43H,13,17-18H2,1-3H3,(H,39,44)
• InChIKey: JVFJJTXEBDASFA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The IUPAC name of N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 162460612) is N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The canonical SMILES for N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is Cc1c(NC(=O)N2CC(O)C(CC(C)C)C2)cc(F)cc1-c1ncnc2c1cc(-c1ccc(C=O)cc1)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

The InChIKey is JVFJJTXEBDASFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O5S/c1-21(2)13-25-17-40(18-32(25)43)35(44)39-30-15-26(36)14-28(22(30)3)33-29-16-31(24-11-9-23(19-42)10-12-24)41(34(29)38-20-37-33)47(45,46)27-7-5-4-6-8-27/h4-12,14-16,19-21,25,32,43H,13,17-18H2,1-3H3,(H,39,44).

What are the key properties of N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide?

N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 655.75 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-(benzenesulfonyl)-6-(4-formylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162460612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).