N-(2,2-difluoroethyl)-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-hexaen-13-amine

C29H31F2N7O3S — CID 122694843

IUPACN-(2,2-difluoroethyl)-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-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(NCC(F)F)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H31F2N7O3S/c1-17-26(37(2)36-35-17)20-13-21-25(32-14-20)24-28(22(42(3,39)40)15-33-29(24)34-16-23(30)31)38(21)27(18-7-5-4-6-8-18)19-9-11-41-12-10-19/h4-8,13-15,19,23,27H,9-12,16H2,1-3H3,(H,33,34)/t27-/m1/s1
InChIKeyIYPUVWIXBVBBOB-HHHXNRCGSA-N
MW595.68 g/mol
LogP4.78
Rot. Bonds8

About N-(2,2-difluoroethyl)-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-hexaen-13-amine

N-(2,2-difluoroethyl)-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-hexaen-13-amine (PubChem CID 122694843) has the molecular formula C29H31F2N7O3S and a molecular weight of 595.68 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-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-hexaen-13-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-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-hexaen-13-amine
PubChem CID122694843
Molecular FormulaC29H31F2N7O3S
Molecular Weight595.68 g/mol
Exact Mass595.22
IUPAC NameN-(2,2-difluoroethyl)-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-hexaen-13-amine
SMILESCc1nnn(C)c1-c1cnc2c3c(NCC(F)F)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H31F2N7O3S/c1-17-26(37(2)36-35-17)20-13-21-25(32-14-20)24-28(22(42(3,39)40)15-33-29(24)34-16-23(30)31)38(21)27(18-7-5-4-6-8-18)19-9-11-41-12-10-19/h4-8,13-15,19,23,27H,9-12,16H2,1-3H3,(H,33,34)/t27-/m1/s1
InChIKeyIYPUVWIXBVBBOB-HHHXNRCGSA-N
XLogP4.78
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(2,2-difluoroethyl)-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-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)-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-hexaen-13-amine?
The IUPAC name of N-(2,2-difluoroethyl)-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-hexaen-13-amine (CID 122694843) is N-(2,2-difluoroethyl)-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-hexaen-13-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-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-hexaen-13-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-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-hexaen-13-amine is Cc1nnn(C)c1-c1cnc2c3c(NCC(F)F)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of N-(2,2-difluoroethyl)-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-hexaen-13-amine?
The InChIKey is IYPUVWIXBVBBOB-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31F2N7O3S/c1-17-26(37(2)36-35-17)20-13-21-25(32-14-20)24-28(22(42(3,39)40)15-33-29(24)34-16-23(30)31)38(21)27(18-7-5-4-6-8-18)19-9-11-41-12-10-19/h4-8,13-15,19,23,27H,9-12,16H2,1-3H3,(H,33,34)/t27-/m1/s1.
What are the key properties of N-(2,2-difluoroethyl)-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-hexaen-13-amine?
N-(2,2-difluoroethyl)-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-hexaen-13-amine has a molecular weight of 595.68 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-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-hexaen-13-amine is sourced from PubChem (CID 122694843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).