2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide

C22H20F2N6OS — CID 126686295

IUPAC2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide
SMILESCc1sc2c(c1C)C(c1ccc(C#N)cc1)=N[C@@H](CC(=O)NCC(F)F)c1nnc(C)n1-2
InChIInChI=1S/C22H20F2N6OS/c1-11-12(2)32-22-19(11)20(15-6-4-14(9-25)5-7-15)27-16(8-18(31)26-10-17(23)24)21-29-28-13(3)30(21)22/h4-7,16-17H,8,10H2,1-3H3,(H,26,31)/t16-/m0/s1
InChIKeyPKFVMDLBSYTDCI-INIZCTEOSA-N
MW454.51 g/mol
LogP3.79
Rot. Bonds5

About 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide

2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide (PubChem CID 126686295) has the molecular formula C22H20F2N6OS and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide
PubChem CID126686295
Molecular FormulaC22H20F2N6OS
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide
SMILESCc1sc2c(c1C)C(c1ccc(C#N)cc1)=N[C@@H](CC(=O)NCC(F)F)c1nnc(C)n1-2
InChIInChI=1S/C22H20F2N6OS/c1-11-12(2)32-22-19(11)20(15-6-4-14(9-25)5-7-15)27-16(8-18(31)26-10-17(23)24)21-29-28-13(3)30(21)22/h4-7,16-17H,8,10H2,1-3H3,(H,26,31)/t16-/m0/s1
InChIKeyPKFVMDLBSYTDCI-INIZCTEOSA-N
XLogP3.79
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide?
The IUPAC name of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide (CID 126686295) is 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide.
What is the SMILES notation for 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide?
The canonical SMILES for 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide is Cc1sc2c(c1C)C(c1ccc(C#N)cc1)=N[C@@H](CC(=O)NCC(F)F)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide?
The InChIKey is PKFVMDLBSYTDCI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20F2N6OS/c1-11-12(2)32-22-19(11)20(15-6-4-14(9-25)5-7-15)27-16(8-18(31)26-10-17(23)24)21-29-28-13(3)30(21)22/h4-7,16-17H,8,10H2,1-3H3,(H,26,31)/t16-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide?
2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide has a molecular weight of 454.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(2,2-difluoroethyl)acetamide is sourced from PubChem (CID 126686295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).