tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate

C31H31ClFN5O3 — CID 170669642

About tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 170669642) has the molecular formula C31H31ClFN5O3 and a molecular weight of 576.07 g/mol. Its IUPAC name is tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 170669642
• Molecular Formula: C31H31ClFN5O3
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.21
• IUPAC Name: tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(C)(C)C(=O)N4c3ccc(C#N)c(Cl)c3)c(F)n2)CC1
• InChI: InChI=1S/C31H31ClFN5O3/c1-30(2,3)41-29(40)37-14-12-36(13-15-37)26-11-9-22(27(33)35-26)19-7-10-25-23(16-19)31(4,5)28(39)38(25)21-8-6-20(18-34)24(32)17-21/h6-11,16-17H,12-15H2,1-5H3
• InChIKey: GBPOROOSSFTDEI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 89.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
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 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate (CID 170669642) is tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C(C)(C)C(=O)N4c3ccc(C#N)c(Cl)c3)c(F)n2)CC1.

What is the InChIKey of tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is GBPOROOSSFTDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O3/c1-30(2,3)41-29(40)37-14-12-36(13-15-37)26-11-9-22(27(33)35-26)19-7-10-25-23(16-19)31(4,5)28(39)38(25)21-8-6-20(18-34)24(32)17-21/h6-11,16-17H,12-15H2,1-5H3.

What are the key properties of tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 576.07 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[1-(3-chloro-4-cyanophenyl)-3,3-dimethyl-2-oxoindol-5-yl]-6-fluoro-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 170669642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).