N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

C25H24F2N8O2S — CID 164547219

IUPACN-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESO=C(NCCN1CC2CCC1CC2)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn(C(F)F)c3)sc12
InChIInChI=1S/C25H24F2N8O2S/c26-25(27)35-11-15(9-30-35)18-12-34-24(38-18)19-21(32-34)20-17(31-23(19)37)7-14(8-29-20)22(36)28-5-6-33-10-13-1-3-16(33)4-2-13/h7-9,11-13,16,25H,1-6,10H2,(H,28,36)(H,31,37)
InChIKeyLZCFMAIGLCDBLS-UHFFFAOYSA-N
MW538.58 g/mol
LogP3.65
Rot. Bonds6

About N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (PubChem CID 164547219) has the molecular formula C25H24F2N8O2S and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
PubChem CID164547219
Molecular FormulaC25H24F2N8O2S
Molecular Weight538.58 g/mol
Exact Mass538.17
IUPAC NameN-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
SMILESO=C(NCCN1CC2CCC1CC2)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn(C(F)F)c3)sc12
InChIInChI=1S/C25H24F2N8O2S/c26-25(27)35-11-15(9-30-35)18-12-34-24(38-18)19-21(32-34)20-17(31-23(19)37)7-14(8-29-20)22(36)28-5-6-33-10-13-1-3-16(33)4-2-13/h7-9,11-13,16,25H,1-6,10H2,(H,28,36)(H,31,37)
InChIKeyLZCFMAIGLCDBLS-UHFFFAOYSA-N
XLogP3.65
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide 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-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The IUPAC name of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (CID 164547219) is N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The canonical SMILES for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is O=C(NCCN1CC2CCC1CC2)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn(C(F)F)c3)sc12.
What is the InChIKey of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
The InChIKey is LZCFMAIGLCDBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8O2S/c26-25(27)35-11-15(9-30-35)18-12-34-24(38-18)19-21(32-34)20-17(31-23(19)37)7-14(8-29-20)22(36)28-5-6-33-10-13-1-3-16(33)4-2-13/h7-9,11-13,16,25H,1-6,10H2,(H,28,36)(H,31,37).
What are the key properties of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?
N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethyl]-13-[1-(difluoromethyl)pyrazol-4-yl]-9-oxo-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is sourced from PubChem (CID 164547219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).