N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide

C24H27F3N6O2S — CID 176992346

IUPACN-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
SMILESCN1CC[C@@H](Nc2ccc3n4c(c(-c5noc(CNC(=O)C6CC6)n5)cc24)SC(F)(F)CC3)[C@@H](F)C1
InChIInChI=1S/C24H27F3N6O2S/c1-32-9-7-17(16(25)12-32)29-18-5-4-14-6-8-24(26,27)36-23-15(10-19(18)33(14)23)21-30-20(35-31-21)11-28-22(34)13-2-3-13/h4-5,10,13,16-17,29H,2-3,6-9,11-12H2,1H3,(H,28,34)/t16-,17+/m0/s1
InChIKeyGLXQGHASNSSZNM-DLBZAZTESA-N
MW520.58 g/mol
LogP4.10
Rot. Bonds6

About N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide

N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide (PubChem CID 176992346) has the molecular formula C24H27F3N6O2S and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
PubChem CID176992346
Molecular FormulaC24H27F3N6O2S
Molecular Weight520.58 g/mol
Exact Mass520.19
IUPAC NameN-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide
SMILESCN1CC[C@@H](Nc2ccc3n4c(c(-c5noc(CNC(=O)C6CC6)n5)cc24)SC(F)(F)CC3)[C@@H](F)C1
InChIInChI=1S/C24H27F3N6O2S/c1-32-9-7-17(16(25)12-32)29-18-5-4-14-6-8-24(26,27)36-23-15(10-19(18)33(14)23)21-30-20(35-31-21)11-28-22(34)13-2-3-13/h4-5,10,13,16-17,29H,2-3,6-9,11-12H2,1H3,(H,28,34)/t16-,17+/m0/s1
InChIKeyGLXQGHASNSSZNM-DLBZAZTESA-N
XLogP4.10
TPSA87.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide 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-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide (CID 176992346) is N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide is CN1CC[C@@H](Nc2ccc3n4c(c(-c5noc(CNC(=O)C6CC6)n5)cc24)SC(F)(F)CC3)[C@@H](F)C1.
What is the InChIKey of N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide?
The InChIKey is GLXQGHASNSSZNM-DLBZAZTESA-N. The full InChI is InChI=1S/C24H27F3N6O2S/c1-32-9-7-17(16(25)12-32)29-18-5-4-14-6-8-24(26,27)36-23-15(10-19(18)33(14)23)21-30-20(35-31-21)11-28-22(34)13-2-3-13/h4-5,10,13,16-17,29H,2-3,6-9,11-12H2,1H3,(H,28,34)/t16-,17+/m0/s1.
What are the key properties of N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide?
N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide has a molecular weight of 520.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[11,11-difluoro-5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]-1,2,4-oxadiazol-5-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 176992346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).