tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium

C23H29ClF4N6O4S — CID 175757496

IUPACtert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium
SMILESCOc1cnc(Cl)c(F)c1-c1cn2ncnc2c(OCCOCC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C)n1
InChIInChI=1S/C23H29ClF4N6O4S/c1-22(2,3)39(35)33-14(5-7-23(26,27)28)6-8-37-9-10-38-21-20-30-13-31-34(20)12-15(32-21)17-16(36-4)11-29-19(24)18(17)25/h11-14,33H,5-10H2,1-4H3/t14-,39?/m0/s1
InChIKeyFPWJHKFVPFBASQ-XZCJAVLOSA-N
MW597.04 g/mol
LogP4.54
Rot. Bonds13

About tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium

tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium (PubChem CID 175757496) has the molecular formula C23H29ClF4N6O4S and a molecular weight of 597.04 g/mol. Its IUPAC name is tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium
PubChem CID175757496
Molecular FormulaC23H29ClF4N6O4S
Molecular Weight597.04 g/mol
Exact Mass596.16
IUPAC Nametert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium
SMILESCOc1cnc(Cl)c(F)c1-c1cn2ncnc2c(OCCOCC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C)n1
InChIInChI=1S/C23H29ClF4N6O4S/c1-22(2,3)39(35)33-14(5-7-23(26,27)28)6-8-37-9-10-38-21-20-30-13-31-34(20)12-15(32-21)17-16(36-4)11-29-19(24)18(17)25/h11-14,33H,5-10H2,1-4H3/t14-,39?/m0/s1
InChIKeyFPWJHKFVPFBASQ-XZCJAVLOSA-N
XLogP4.54
TPSA118.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.04
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8-ethoxy-N-(2-fluoro-4-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonamide
CID 21464383
7-Chloro-3-[[5-ethoxy-6-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]pyridin-3-yl]methyl]imidazo[1,2-b]pyridazine
CID 126484221
1-[2-[2-[2-[1-(Ethylamino)ethyl]-5-methoxy-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluoroheptan-3-amine
CID 163278050
1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-methoxy-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluoroheptan-3-amine
CID 163278156
(3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine
CID 163278243
1-[4-[8-[2-[(3S)-3-amino-6,6,6-trifluorohexoxy]ethoxy]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-3-fluoro-5-methoxy-2-pyridinyl]ethanone
CID 163278290
1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine
CID 163278304
1-[(1R)-1-[4-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-3-(6,6-difluorohept-1-en-4-yl)-1-ethylurea
CID 163278331
(S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide
CID 163278338
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 163278363
1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]-N-ethylethanamine
CID 163278408
tert-butyl N-[1-[2-[[6-[5-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-yl]carbamate
CID 163278410

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium (CID 175757496) is tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium is COc1cnc(Cl)c(F)c1-c1cn2ncnc2c(OCCOCC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C)n1.
What is the InChIKey of tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium?
The InChIKey is FPWJHKFVPFBASQ-XZCJAVLOSA-N. The full InChI is InChI=1S/C23H29ClF4N6O4S/c1-22(2,3)39(35)33-14(5-7-23(26,27)28)6-8-37-9-10-38-21-20-30-13-31-34(20)12-15(32-21)17-16(36-4)11-29-19(24)18(17)25/h11-14,33H,5-10H2,1-4H3/t14-,39?/m0/s1.
What are the key properties of tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium?
tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium has a molecular weight of 597.04 g/mol, XLogP of 4.54, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3S)-1-[2-[[6-(2-chloro-3-fluoro-5-methoxy-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175757496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).