N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine

C28H29F2N7O — CID 122694849

IUPACN-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(NCC(F)F)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H29F2N7O/c1-17-26(36(2)35-34-17)20-14-22-25(32-15-20)24-21(8-11-31-28(24)33-16-23(29)30)37(22)27(18-6-4-3-5-7-18)19-9-12-38-13-10-19/h3-8,11,14-15,19,23,27H,9-10,12-13,16H2,1-2H3,(H,31,33)
InChIKeyIQMHOXRVTPTXMX-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.38
Rot. Bonds7

About N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine

N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine (PubChem CID 122694849) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine
PubChem CID122694849
Molecular FormulaC28H29F2N7O
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC NameN-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(NCC(F)F)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H29F2N7O/c1-17-26(36(2)35-34-17)20-14-22-25(32-15-20)24-21(8-11-31-28(24)33-16-23(29)30)37(22)27(18-6-4-3-5-7-18)19-9-12-38-13-10-19/h3-8,11,14-15,19,23,27H,9-10,12-13,16H2,1-2H3,(H,31,33)
InChIKeyIQMHOXRVTPTXMX-UHFFFAOYSA-N
XLogP5.38
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine?
The IUPAC name of N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine (CID 122694849) is N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine is Cc1nnn(C)c1-c1cnc2c3c(NCC(F)F)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine?
The InChIKey is IQMHOXRVTPTXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O/c1-17-26(36(2)35-34-17)20-14-22-25(32-15-20)24-21(8-11-31-28(24)33-16-23(29)30)37(22)27(18-6-4-3-5-7-18)19-9-12-38-13-10-19/h3-8,11,14-15,19,23,27H,9-10,12-13,16H2,1-2H3,(H,31,33).
What are the key properties of N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine?
N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine has a molecular weight of 517.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-(3,5-dimethyltriazol-4-yl)-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-hexaen-13-amine is sourced from PubChem (CID 122694849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).