12-chloro-16-ethylsulfanyl-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

C17H21ClF3N5S — CID 169255138

IUPAC12-chloro-16-ethylsulfanyl-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
SMILESCC.CCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)CC1CNCCN21
InChIInChI=1S/C15H15ClF3N5S.C2H6/c1-2-25-14-21-10-8-11(22-12(16)9(10)17)15(18,19)5-7-6-20-3-4-24(7)13(8)23-14;1-2/h7,20H,2-6H2,1H3;1-2H3
InChIKeyHBWJGEIEJYNNLN-UHFFFAOYSA-N
MW419.90 g/mol
LogP4.23
Rot. Bonds2

About 12-chloro-16-ethylsulfanyl-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

12-chloro-16-ethylsulfanyl-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 (PubChem CID 169255138) has the molecular formula C17H21ClF3N5S and a molecular weight of 419.90 g/mol. Its IUPAC name is 12-chloro-16-ethylsulfanyl-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.

Molecular Properties

Compound Name12-chloro-16-ethylsulfanyl-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
PubChem CID169255138
Molecular FormulaC17H21ClF3N5S
Molecular Weight419.90 g/mol
Exact Mass419.12
IUPAC Name12-chloro-16-ethylsulfanyl-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
SMILESCC.CCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)CC1CNCCN21
InChIInChI=1S/C15H15ClF3N5S.C2H6/c1-2-25-14-21-10-8-11(22-12(16)9(10)17)15(18,19)5-7-6-20-3-4-24(7)13(8)23-14;1-2/h7,20H,2-6H2,1H3;1-2H3
InChIKeyHBWJGEIEJYNNLN-UHFFFAOYSA-N
XLogP4.23
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-chloro-16-ethylsulfanyl-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 with MolForge

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Related Compounds

7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168999632
5-Bromo-4-(2-but-1-en-2-yl-2-ethylpiperazin-1-yl)-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169254947
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
12-Chloro-16-ethylsulfanyl-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
CID 169255139
5-[2-(Azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255186
Butylamino 12-chloro-7-ethyl-16-ethylsulfanyl-13-fluoro-9-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 169255214
tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 169255555
(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 169255590
butyl (7S)-18-chloro-14-ethylsulfanyl-17-fluoro-2-methyl-8,11,13,15,19-pentazatetracyclo[10.7.1.04,7.016,20]icosa-1(19),12,14,16(20),17-pentaene-8-carboxylate
CID 169255745
(4R,7R)-12-chloro-4-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255828
12-Chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255906
5-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169255976

Frequently Asked Questions

What is the IUPAC name of 12-chloro-16-ethylsulfanyl-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?
The IUPAC name of 12-chloro-16-ethylsulfanyl-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 169255138) is 12-chloro-16-ethylsulfanyl-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.
What is the SMILES notation for 12-chloro-16-ethylsulfanyl-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?
The canonical SMILES for 12-chloro-16-ethylsulfanyl-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 is CC.CCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)CC1CNCCN21.
What is the InChIKey of 12-chloro-16-ethylsulfanyl-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?
The InChIKey is HBWJGEIEJYNNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5S.C2H6/c1-2-25-14-21-10-8-11(22-12(16)9(10)17)15(18,19)5-7-6-20-3-4-24(7)13(8)23-14;1-2/h7,20H,2-6H2,1H3;1-2H3.
What are the key properties of 12-chloro-16-ethylsulfanyl-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?
12-chloro-16-ethylsulfanyl-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 has a molecular weight of 419.90 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-16-ethylsulfanyl-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 is sourced from PubChem (CID 169255138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).