N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide

C27H26F5N7O3S2 — CID 168679247

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide
SMILESCC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(CC(F)(F)F)c34)CC1CC2
InChIInChI=1S/C27H26F5N7O3S2/c1-13(2)25(40)39-15-3-4-16(39)8-14(7-15)18-9-17(44(41,42)37-26(11-33)5-6-26)10-19-20(23-34-35-24(43-23)22(28)29)36-38(21(18)19)12-27(30,31)32/h7,9-10,13,15-16,22,37H,3-6,8,12H2,1-2H3
InChIKeyCBOZPSMYWNZBTI-UHFFFAOYSA-N
MW655.68 g/mol
LogP5.19
Rot. Bonds8

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide (PubChem CID 168679247) has the molecular formula C27H26F5N7O3S2 and a molecular weight of 655.68 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide
PubChem CID168679247
Molecular FormulaC27H26F5N7O3S2
Molecular Weight655.68 g/mol
Exact Mass655.15
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide
SMILESCC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(CC(F)(F)F)c34)CC1CC2
InChIInChI=1S/C27H26F5N7O3S2/c1-13(2)25(40)39-15-3-4-16(39)8-14(7-15)18-9-17(44(41,42)37-26(11-33)5-6-26)10-19-20(23-34-35-24(43-23)22(28)29)36-38(21(18)19)12-27(30,31)32/h7,9-10,13,15-16,22,37H,3-6,8,12H2,1-2H3
InChIKeyCBOZPSMYWNZBTI-UHFFFAOYSA-N
XLogP5.19
TPSA133.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide (CID 168679247) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide is CC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(CC(F)(F)F)c34)CC1CC2.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide?
The InChIKey is CBOZPSMYWNZBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N7O3S2/c1-13(2)25(40)39-15-3-4-16(39)8-14(7-15)18-9-17(44(41,42)37-26(11-33)5-6-26)10-19-20(23-34-35-24(43-23)22(28)29)36-38(21(18)19)12-27(30,31)32/h7,9-10,13,15-16,22,37H,3-6,8,12H2,1-2H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide has a molecular weight of 655.68 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide is sourced from PubChem (CID 168679247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).