tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C31H36ClFN4O4 — CID 123674083

About tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123674083) has the molecular formula C31H36ClFN4O4 and a molecular weight of 583.10 g/mol. Its IUPAC name is tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 123674083
• Molecular Formula: C31H36ClFN4O4
• Molecular Weight: 583.10 g/mol
• Exact Mass: 582.24
• IUPAC Name: tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(CN(C)C(=O)c2ccc(CC3CCC(C(O)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)cnc1F
• InChI: InChI=1S/C31H36ClFN4O4/c1-19-14-21(16-35-28(19)33)18-36(5)29(39)22-8-6-20(7-9-22)15-24-11-12-25(37(24)30(40)41-31(2,3)4)27(38)23-10-13-26(32)34-17-23/h6-10,13-14,16-17,24-25,27,38H,11-12,15,18H2,1-5H3
• InChIKey: CZCLYQIOYRHOFV-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.10
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 123674083) is tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is Cc1cc(CN(C)C(=O)c2ccc(CC3CCC(C(O)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)cnc1F.

What is the InChIKey of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is CZCLYQIOYRHOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN4O4/c1-19-14-21(16-35-28(19)33)18-36(5)29(39)22-8-6-20(7-9-22)15-24-11-12-25(37(24)30(40)41-31(2,3)4)27(38)23-10-13-26(32)34-17-23/h6-10,13-14,16-17,24-25,27,38H,11-12,15,18H2,1-5H3.

What are the key properties of tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 583.10 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(6-fluoro-5-methyl-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123674083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).