(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

C17H17ClF3N5S — CID 170423444

IUPAC(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
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)C[C@@H]1[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C17H17ClF3N5S/c1-2-27-16-23-12-10-13(24-14(18)11(12)19)17(20,21)5-9-8-4-3-7(22-8)6-26(9)15(10)25-16/h7-9,22H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKeyZMLTXNIPOKVCPY-HRDYMLBCSA-N
MW415.87 g/mol
LogP3.73
Rot. Bonds2

About (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

(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 (PubChem CID 170423444) has the molecular formula C17H17ClF3N5S and a molecular weight of 415.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170423444
Molecular FormulaC17H17ClF3N5S
Molecular Weight415.87 g/mol
Exact Mass415.08
IUPAC Name(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
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)C[C@@H]1[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C17H17ClF3N5S/c1-2-27-16-23-12-10-13(24-14(18)11(12)19)17(20,21)5-9-8-4-3-7(22-8)6-26(9)15(10)25-16/h7-9,22H,2-6H2,1H3/t7-,8+,9-/m1/s1
InChIKeyZMLTXNIPOKVCPY-HRDYMLBCSA-N
XLogP3.73
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 170423444) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCSc1nc2c3c(nc(Cl)c(F)c3n1)C(F)(F)C[C@@H]1[C@@H]3CC[C@H](CN21)N3.
What is the InChIKey of (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?
The InChIKey is ZMLTXNIPOKVCPY-HRDYMLBCSA-N. The full InChI is InChI=1S/C17H17ClF3N5S/c1-2-27-16-23-12-10-13(24-14(18)11(12)19)17(20,21)5-9-8-4-3-7(22-8)6-26(9)15(10)25-16/h7-9,22H,2-6H2,1H3/t7-,8+,9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.87 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170423444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).