(9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C24H17ClFN5S — CID 135290544

IUPAC(9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2ccc(F)cn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C24H17ClFN5S/c1-13-20(11-10-19-9-8-18(26)12-27-19)32-24-21(13)22(16-4-6-17(25)7-5-16)28-14(2)23-30-29-15(3)31(23)24/h4-9,12,14H,1-3H3/t14-/m0/s1
InChIKeyHSQZZCFKBBPHAE-AWEZNQCLSA-N
MW461.95 g/mol
LogP5.44
Rot. Bonds1

About (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

(9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 135290544) has the molecular formula C24H17ClFN5S and a molecular weight of 461.95 g/mol. Its IUPAC name is (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name(9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID135290544
Molecular FormulaC24H17ClFN5S
Molecular Weight461.95 g/mol
Exact Mass461.09
IUPAC Name(9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1c(C#Cc2ccc(F)cn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C24H17ClFN5S/c1-13-20(11-10-19-9-8-18(26)12-27-19)32-24-21(13)22(16-4-6-17(25)7-5-16)28-14(2)23-30-29-15(3)31(23)24/h4-9,12,14H,1-3H3/t14-/m0/s1
InChIKeyHSQZZCFKBBPHAE-AWEZNQCLSA-N
XLogP5.44
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 135290544) is (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1c(C#Cc2ccc(F)cn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is HSQZZCFKBBPHAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H17ClFN5S/c1-13-20(11-10-19-9-8-18(26)12-27-19)32-24-21(13)22(16-4-6-17(25)7-5-16)28-14(2)23-30-29-15(3)31(23)24/h4-9,12,14H,1-3H3/t14-/m0/s1.
What are the key properties of (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
(9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 461.95 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-(4-chlorophenyl)-4-[2-(5-fluoro-2-pyridinyl)ethynyl]-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 135290544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).