tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C22H25ClF3N5O2S — CID 169314996

IUPACtert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)C[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C22H25ClF3N5O2S/c1-5-34-19-27-15-13-16(28-17(23)14(15)24)22(25,26)8-12-11-7-6-10(9-30(12)18(13)29-19)31(11)20(32)33-21(2,3)4/h10-12H,5-9H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyULYZTTLYQXENSP-GRYCIOLGSA-N
MW515.99 g/mol
LogP5.38
Rot. Bonds2

About tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 169314996) has the molecular formula C22H25ClF3N5O2S and a molecular weight of 515.99 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
PubChem CID169314996
Molecular FormulaC22H25ClF3N5O2S
Molecular Weight515.99 g/mol
Exact Mass515.14
IUPAC Nametert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)C[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C22H25ClF3N5O2S/c1-5-34-19-27-15-13-16(28-17(23)14(15)24)22(25,26)8-12-11-7-6-10(9-30(12)18(13)29-19)31(11)20(32)33-21(2,3)4/h10-12H,5-9H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyULYZTTLYQXENSP-GRYCIOLGSA-N
XLogP5.38
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.99
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
Tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766459
tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069112
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069130
tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069205
Tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166535531
Tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167294102
Tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 167294782
tert-butyl (1S,5R)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 168990745
tert-butyl (1S,5R)-2-[(E)-but-2-en-2-yl]-3-(7-chloro-2-ethylsulfanyl-8-fluoro-5-methylbromanuidylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169254893
tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate
CID 169254895
12-Chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169254963

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
The IUPAC name of tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 169314996) is tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is CCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)C[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
The InChIKey is ULYZTTLYQXENSP-GRYCIOLGSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2S/c1-5-34-19-27-15-13-16(28-17(23)14(15)24)22(25,26)8-12-11-7-6-10(9-30(12)18(13)29-19)31(11)20(32)33-21(2,3)4/h10-12H,5-9H2,1-4H3/t10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 515.99 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 169314996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).