13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C29H30F2N6O4S — CID 122694839

IUPAC13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC(F)F)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H30F2N6O4S/c1-17-26(36(2)35-34-17)20-13-21-25(32-14-20)24-28(22(42(3,38)39)15-33-29(24)41-16-23(30)31)37(21)27(18-7-5-4-6-8-18)19-9-11-40-12-10-19/h4-8,13-15,19,23,27H,9-12,16H2,1-3H3/t27-/m1/s1
InChIKeyNSOACKZVEKVZBF-HHHXNRCGSA-N
MW596.66 g/mol
LogP4.75
Rot. Bonds8

About 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122694839) has the molecular formula C29H30F2N6O4S and a molecular weight of 596.66 g/mol. Its IUPAC name is 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122694839
Molecular FormulaC29H30F2N6O4S
Molecular Weight596.66 g/mol
Exact Mass596.20
IUPAC Name13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC(F)F)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H30F2N6O4S/c1-17-26(36(2)35-34-17)20-13-21-25(32-14-20)24-28(22(42(3,38)39)15-33-29(24)41-16-23(30)31)37(21)27(18-7-5-4-6-8-18)19-9-11-40-12-10-19/h4-8,13-15,19,23,27H,9-12,16H2,1-3H3/t27-/m1/s1
InChIKeyNSOACKZVEKVZBF-HHHXNRCGSA-N
XLogP4.75
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122694839) is 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3c(OCC(F)F)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is NSOACKZVEKVZBF-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30F2N6O4S/c1-17-26(36(2)35-34-17)20-13-21-25(32-14-20)24-28(22(42(3,38)39)15-33-29(24)41-16-23(30)31)37(21)27(18-7-5-4-6-8-18)19-9-11-40-12-10-19/h4-8,13-15,19,23,27H,9-12,16H2,1-3H3/t27-/m1/s1.
What are the key properties of 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 596.66 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,2-difluoroethoxy)-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122694839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).