2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone

C30H26ClFN6OS — CID 135290642

IUPAC2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone
SMILESCc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(F)CC1)c1nnc(C)n1-2
InChIInChI=1S/C30H26ClFN6OS/c1-18-25(11-10-23-5-3-4-14-33-23)40-30-27(18)28(20-6-8-21(31)9-7-20)34-24(29-36-35-19(2)38(29)30)17-26(39)37-15-12-22(32)13-16-37/h3-9,14,22,24H,12-13,15-17H2,1-2H3/t24-/m0/s1
InChIKeyMKWYNLPXBHYECD-DEOSSOPVSA-N
MW573.10 g/mol
LogP5.64
Rot. Bonds3

About 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone

2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone (PubChem CID 135290642) has the molecular formula C30H26ClFN6OS and a molecular weight of 573.10 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone
PubChem CID135290642
Molecular FormulaC30H26ClFN6OS
Molecular Weight573.10 g/mol
Exact Mass572.16
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone
SMILESCc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(F)CC1)c1nnc(C)n1-2
InChIInChI=1S/C30H26ClFN6OS/c1-18-25(11-10-23-5-3-4-14-33-23)40-30-27(18)28(20-6-8-21(31)9-7-20)34-24(29-36-35-19(2)38(29)30)17-26(39)37-15-12-22(32)13-16-37/h3-9,14,22,24H,12-13,15-17H2,1-2H3/t24-/m0/s1
InChIKeyMKWYNLPXBHYECD-DEOSSOPVSA-N
XLogP5.64
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone (CID 135290642) is 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone is Cc1c(C#Cc2ccccn2)sc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(F)CC1)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone?
The InChIKey is MKWYNLPXBHYECD-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H26ClFN6OS/c1-18-25(11-10-23-5-3-4-14-33-23)40-30-27(18)28(20-6-8-21(31)9-7-20)34-24(29-36-35-19(2)38(29)30)17-26(39)37-15-12-22(32)13-16-37/h3-9,14,22,24H,12-13,15-17H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone?
2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone has a molecular weight of 573.10 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-fluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 135290642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).