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

C26H27F2N7O3S2 — CID 168679249

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1CC2
InChIInChI=1S/C26H27F2N7O3S2/c1-13(2)25(36)35-15-4-5-16(35)9-14(8-15)18-10-17(40(37,38)33-26(12-29)6-7-26)11-19-20(32-34(3)21(18)19)23-30-31-24(39-23)22(27)28/h8,10-11,13,15-16,22,33H,4-7,9H2,1-3H3
InChIKeyGVNYXCKSOWSETH-UHFFFAOYSA-N
MW587.68 g/mol
LogP4.17
Rot. Bonds7

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

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide (PubChem CID 168679249) has the molecular formula C26H27F2N7O3S2 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide
PubChem CID168679249
Molecular FormulaC26H27F2N7O3S2
Molecular Weight587.68 g/mol
Exact Mass587.16
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide
SMILESCC(C)C(=O)N1C2C=C(c3cc(S(=O)(=O)NC4(C#N)CC4)cc4c(-c5nnc(C(F)F)s5)nn(C)c34)CC1CC2
InChIInChI=1S/C26H27F2N7O3S2/c1-13(2)25(36)35-15-4-5-16(35)9-14(8-15)18-10-17(40(37,38)33-26(12-29)6-7-26)11-19-20(32-34(3)21(18)19)23-30-31-24(39-23)22(27)28/h8,10-11,13,15-16,22,33H,4-7,9H2,1-3H3
InChIKeyGVNYXCKSOWSETH-UHFFFAOYSA-N
XLogP4.17
TPSA133.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]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]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide (CID 168679249) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]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(C)c34)CC1CC2.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide?
The InChIKey is GVNYXCKSOWSETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O3S2/c1-13(2)25(36)35-15-4-5-16(35)9-14(8-15)18-10-17(40(37,38)33-26(12-29)6-7-26)11-19-20(32-34(3)21(18)19)23-30-31-24(39-23)22(27)28/h8,10-11,13,15-16,22,33H,4-7,9H2,1-3H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide has a molecular weight of 587.68 g/mol, XLogP of 4.17, 7 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]-1-methyl-7-[8-(2-methylpropanoyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]indazole-5-sulfonamide is sourced from PubChem (CID 168679249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).