5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

C28H28F4N8O3S — CID 122694943

IUPAC5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(NCC(F)(F)F)ncc(S(C)(=O)=O)c3n([C@H](c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H28F4N8O3S/c1-15-24(39(2)38-37-15)17-11-19-23(34-12-17)21-26(20(44(3,41)42)13-35-27(21)36-14-28(30,31)32)40(19)25(16-6-9-43-10-7-16)22-18(29)5-4-8-33-22/h4-5,8,11-13,16,25H,6-7,9-10,14H2,1-3H3,(H,35,36)/t25-/m0/s1
InChIKeyMZSNRYYNHAHFDP-VWLOTQADSA-N
MW632.64 g/mol
LogP4.62
Rot. Bonds7

About 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 122694943) has the molecular formula C28H28F4N8O3S and a molecular weight of 632.64 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID122694943
Molecular FormulaC28H28F4N8O3S
Molecular Weight632.64 g/mol
Exact Mass632.19
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(NCC(F)(F)F)ncc(S(C)(=O)=O)c3n([C@H](c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C28H28F4N8O3S/c1-15-24(39(2)38-37-15)17-11-19-23(34-12-17)21-26(20(44(3,41)42)13-35-27(21)36-14-28(30,31)32)40(19)25(16-6-9-43-10-7-16)22-18(29)5-4-8-33-22/h4-5,8,11-13,16,25H,6-7,9-10,14H2,1-3H3,(H,35,36)/t25-/m0/s1
InChIKeyMZSNRYYNHAHFDP-VWLOTQADSA-N
XLogP4.62
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 122694943) is 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is Cc1nnn(C)c1-c1cnc2c3c(NCC(F)(F)F)ncc(S(C)(=O)=O)c3n([C@H](c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is MZSNRYYNHAHFDP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28F4N8O3S/c1-15-24(39(2)38-37-15)17-11-19-23(34-12-17)21-26(20(44(3,41)42)13-35-27(21)36-14-28(30,31)32)40(19)25(16-6-9-43-10-7-16)22-18(29)5-4-8-33-22/h4-5,8,11-13,16,25H,6-7,9-10,14H2,1-3H3,(H,35,36)/t25-/m0/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine has a molecular weight of 632.64 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-N-(2,2,2-trifluoroethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is sourced from PubChem (CID 122694943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).