6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde

C36H47ClF3N5O4S — CID 156639539

About 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde

6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde (PubChem CID 156639539) has the molecular formula C36H47ClF3N5O4S and a molecular weight of 738.32 g/mol. Its IUPAC name is 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 156639539
• Molecular Formula: C36H47ClF3N5O4S
• Molecular Weight: 738.32 g/mol
• Exact Mass: 737.30
• IUPAC Name: 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)c1ccc(C=O)c(Cl)n1.CNSc1cccc(NC(CCC2CN(C)C(C)(C)C2)c2ccc(C(=O)OC)cc2)n1.O=CC(F)(F)F
• InChI: InChI=1S/C24H34N4O2S.C10H12ClNO.C2HF3O/c1-24(2)15-17(16-28(24)4)9-14-20(18-10-12-19(13-11-18)23(29)30-5)26-21-7-6-8-22(27-21)31-25-3;1-10(2,3)8-5-4-7(6-13)9(11)12-8;3-2(4,5)1-6/h6-8,10-13,17,20,25H,9,14-16H2,1-5H3,(H,26,27);4-6H,1-3H3;1H
• InChIKey: NUODFWPCPUAZFJ-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.32
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde (CID 156639539) is 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde is CC(C)(C)c1ccc(C=O)c(Cl)n1.CNSc1cccc(NC(CCC2CN(C)C(C)(C)C2)c2ccc(C(=O)OC)cc2)n1.O=CC(F)(F)F.

What is the InChIKey of 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde?

The InChIKey is NUODFWPCPUAZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S.C10H12ClNO.C2HF3O/c1-24(2)15-17(16-28(24)4)9-14-20(18-10-12-19(13-11-18)23(29)30-5)26-21-7-6-8-22(27-21)31-25-3;1-10(2,3)8-5-4-7(6-13)9(11)12-8;3-2(4,5)1-6/h6-8,10-13,17,20,25H,9,14-16H2,1-5H3,(H,26,27);4-6H,1-3H3;1H.

What are the key properties of 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde?

6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 738.32 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 156639539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).