tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate

C33H47F2N7O4S — CID 164920859

IUPACtert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate
SMILESCc1c(-c2cnc(/C=C\N)c(OC(COS(C)(C)C(C)(C)C)c3ccc(F)cn3)c2)nnn1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C33H47F2N7O4S/c1-21-30(39-40-42(21)27-13-15-41(19-24(27)35)31(43)46-32(2,3)4)22-16-28(26(12-14-36)37-17-22)45-29(25-11-10-23(34)18-38-25)20-44-47(8,9)33(5,6)7/h10-12,14,16-18,24,27,29H,13,15,19-20,36H2,1-9H3/b14-12-/t24-,27+,29?/m1/s1
InChIKeyAYNQVNHRKPLHKT-JRGWYPAESA-N
MW675.85 g/mol
LogP6.55
Rot. Bonds9

About tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate (PubChem CID 164920859) has the molecular formula C33H47F2N7O4S and a molecular weight of 675.85 g/mol. Its IUPAC name is tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate
PubChem CID164920859
Molecular FormulaC33H47F2N7O4S
Molecular Weight675.85 g/mol
Exact Mass675.34
IUPAC Nametert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate
SMILESCc1c(-c2cnc(/C=C\N)c(OC(COS(C)(C)C(C)(C)C)c3ccc(F)cn3)c2)nnn1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C33H47F2N7O4S/c1-21-30(39-40-42(21)27-13-15-41(19-24(27)35)31(43)46-32(2,3)4)22-16-28(26(12-14-36)37-17-22)45-29(25-11-10-23(34)18-38-25)20-44-47(8,9)33(5,6)7/h10-12,14,16-18,24,27,29H,13,15,19-20,36H2,1-9H3/b14-12-/t24-,27+,29?/m1/s1
InChIKeyAYNQVNHRKPLHKT-JRGWYPAESA-N
XLogP6.55
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(R)-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide
CID 68156260
N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide
CID 68156261
(S)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide
CID 123380304
[5-(5-cyclohexyloxy-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate
CID 135379754
Tert-butyl 4-[4-[3-cyano-4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164920621
tert-butyl (3S,4R)-4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-lambda4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 164920625
Tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164920698
Tert-butyl 4-[4-[3-fluoro-4-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164920877
tert-butyl 4-[4-[6-[(E)-2-amino-1-fluoroethenyl]-5-[2-[tert-butyl(dimethyl)-lambda4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-4-methylpiperidine-1-carboxylate
CID 164920991
tert-butyl 4-[4-[6-[(Z)-2-aminoethenyl]-5-[2-[tert-butyl(dimethyl)-lambda4-sulfanyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]-3-pyridinyl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carboxylate
CID 164921338
Tert-butyl 4-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164921477
tert-butyl 4-[4-[4-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 168080428

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate (CID 164920859) is tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate is Cc1c(-c2cnc(/C=C\N)c(OC(COS(C)(C)C(C)(C)C)c3ccc(F)cn3)c2)nnn1[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F.
What is the InChIKey of tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate?
The InChIKey is AYNQVNHRKPLHKT-JRGWYPAESA-N. The full InChI is InChI=1S/C33H47F2N7O4S/c1-21-30(39-40-42(21)27-13-15-41(19-24(27)35)31(43)46-32(2,3)4)22-16-28(26(12-14-36)37-17-22)45-29(25-11-10-23(34)18-38-25)20-44-47(8,9)33(5,6)7/h10-12,14,16-18,24,27,29H,13,15,19-20,36H2,1-9H3/b14-12-/t24-,27+,29?/m1/s1.
What are the key properties of tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate has a molecular weight of 675.85 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-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-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 164920859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).