3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide

C20H26F2N4O2S — CID 86344887

IUPAC3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide
SMILESCN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(N)=O)CC4)CC1
InChIInChI=1S/C20H26F2N4O2S/c1-26(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(23)27)3-8-14(15)29-18(16)25-10-24-17/h10-13H,3-9H2,1-2H3,(H2,23,27)/t11-,12?,13?/m1/s1
InChIKeyUNULJQNFHGRIGC-PNESKVBLSA-N
MW424.52 g/mol
LogP3.48
Rot. Bonds6

About 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide

3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide (PubChem CID 86344887) has the molecular formula C20H26F2N4O2S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound Name3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide
PubChem CID86344887
Molecular FormulaC20H26F2N4O2S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide
SMILESCN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(N)=O)CC4)CC1
InChIInChI=1S/C20H26F2N4O2S/c1-26(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(23)27)3-8-14(15)29-18(16)25-10-24-17/h10-13H,3-9H2,1-2H3,(H2,23,27)/t11-,12?,13?/m1/s1
InChIKeyUNULJQNFHGRIGC-PNESKVBLSA-N
XLogP3.48
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide 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 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide?
The IUPAC name of 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide (CID 86344887) is 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide is CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(F)(F)C(N)=O)CC4)CC1.
What is the InChIKey of 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide?
The InChIKey is UNULJQNFHGRIGC-PNESKVBLSA-N. The full InChI is InChI=1S/C20H26F2N4O2S/c1-26(2)12-4-6-13(7-5-12)28-17-16-15-11(9-20(21,22)19(23)27)3-8-14(15)29-18(16)25-10-24-17/h10-13H,3-9H2,1-2H3,(H2,23,27)/t11-,12?,13?/m1/s1.
What are the key properties of 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide?
3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide has a molecular weight of 424.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 86344887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).