tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate

C34H50FN7O4S — CID 164921338

About tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate

tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 164921338) has the molecular formula C34H50FN7O4S and a molecular weight of 671.88 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate
• PubChem CID: 164921338
• Molecular Formula: C34H50FN7O4S
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.36
• IUPAC Name: tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate
• SMILES: Cc1c(-c2cnc(/C=C\N)c(OC(COS(C)(C)C(C)(C)C)c3ccc(F)cn3)c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1C
• InChI: InChI=1S/C34H50FN7O4S/c1-22-20-41(32(43)46-33(3,4)5)16-14-28(22)42-23(2)31(39-40-42)24-17-29(27(13-15-36)37-18-24)45-30(26-12-11-25(35)19-38-26)21-44-47(9,10)34(6,7)8/h11-13,15,17-19,22,28,30H,14,16,20-21,36H2,1-10H3/b15-13-
• InChIKey: UJYIMPLIAVHALB-SQFISAMPSA-N
• XLogP: 6.84
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate (CID 164921338) is tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate is Cc1c(-c2cnc(/C=C\N)c(OC(COS(C)(C)C(C)(C)C)c3ccc(F)cn3)c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1C.

What is the InChIKey of tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate?

The InChIKey is UJYIMPLIAVHALB-SQFISAMPSA-N. The full InChI is InChI=1S/C34H50FN7O4S/c1-22-20-41(32(43)46-33(3,4)5)16-14-28(22)42-23(2)31(39-40-42)24-17-29(27(13-15-36)37-18-24)45-30(26-12-11-25(35)19-38-26)21-44-47(9,10)34(6,7)8/h11-13,15,17-19,22,28,30H,14,16,20-21,36H2,1-10H3/b15-13-.

What are the key properties of tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate?

tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 671.88 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 164921338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).