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

C34H49F2N7O4S — CID 164920991

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

tert-butyl 4-[4-[6-[(E)-2-amino-1-fluoroethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 164920991) has the molecular formula C34H49F2N7O4S and a molecular weight of 689.87 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[(E)-2-amino-1-fluoroethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-[(E)-2-amino-1-fluoroethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-4-methylpiperidine-1-carboxylate
• PubChem CID: 164920991
• Molecular Formula: C34H49F2N7O4S
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.35
• IUPAC Name: tert-butyl 4-[4-[6-[(E)-2-amino-1-fluoroethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-4-methylpiperidine-1-carboxylate
• SMILES: Cc1c(-c2cnc(/C(F)=C\N)c(OC(COS(C)(C)C(C)(C)C)c3ccc(F)cn3)c2)nnn1C1(C)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H49F2N7O4S/c1-22-29(40-41-43(22)34(8)13-15-42(16-14-34)31(44)47-32(2,3)4)23-17-27(30(39-19-23)25(36)18-37)46-28(26-12-11-24(35)20-38-26)21-45-48(9,10)33(5,6)7/h11-12,17-20,28H,13-16,21,37H2,1-10H3/b25-18+
• InChIKey: NMOKXXCLAGRVTR-XIEYBQDHSA-N
• XLogP: 7.07
• TPSA: 130.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[6-[(E)-2-amino-1-fluoroethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-4-methylpiperidine-1-carboxylate (CID 164920991) is tert-butyl 4-[4-[6-[(E)-2-amino-1-fluoroethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-4-methylpiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[6-[(E)-2-amino-1-fluoroethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-4-methylpiperidine-1-carboxylate is Cc1c(-c2cnc(/C(F)=C\N)c(OC(COS(C)(C)C(C)(C)C)c3ccc(F)cn3)c2)nnn1C1(C)CCN(C(=O)OC(C)(C)C)CC1.

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

The InChIKey is NMOKXXCLAGRVTR-XIEYBQDHSA-N. The full InChI is InChI=1S/C34H49F2N7O4S/c1-22-29(40-41-43(22)34(8)13-15-42(16-14-34)31(44)47-32(2,3)4)23-17-27(30(39-19-23)25(36)18-37)46-28(26-12-11-24(35)20-38-26)21-45-48(9,10)33(5,6)7/h11-12,17-20,28H,13-16,21,37H2,1-10H3/b25-18+.

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

tert-butyl 4-[4-[6-[(E)-2-amino-1-fluoroethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 689.87 g/mol, XLogP of 7.07, 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-[(E)-2-amino-1-fluoroethenyl]-5-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 164920991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).