N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide

C25H24F5N7O3S2 — CID 168679237

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide
SMILESCC(C)C(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(CC(F)(F)F)c23)CC1
InChIInChI=1S/C25H24F5N7O3S2/c1-13(2)23(38)36-7-3-14(4-8-36)16-9-15(42(39,40)35-24(11-31)5-6-24)10-17-18(21-32-33-22(41-21)20(26)27)34-37(19(16)17)12-25(28,29)30/h3,9-10,13,20,35H,4-8,12H2,1-2H3
InChIKeyQZGWMYIDZOEWHZ-UHFFFAOYSA-N
MW629.64 g/mol
LogP4.66
Rot. Bonds8

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide (PubChem CID 168679237) has the molecular formula C25H24F5N7O3S2 and a molecular weight of 629.64 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-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-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide
PubChem CID168679237
Molecular FormulaC25H24F5N7O3S2
Molecular Weight629.64 g/mol
Exact Mass629.13
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide
SMILESCC(C)C(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(CC(F)(F)F)c23)CC1
InChIInChI=1S/C25H24F5N7O3S2/c1-13(2)23(38)36-7-3-14(4-8-36)16-9-15(42(39,40)35-24(11-31)5-6-24)10-17-18(21-32-33-22(41-21)20(26)27)34-37(19(16)17)12-25(28,29)30/h3,9-10,13,20,35H,4-8,12H2,1-2H3
InChIKeyQZGWMYIDZOEWHZ-UHFFFAOYSA-N
XLogP4.66
TPSA133.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-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-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-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-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide (CID 168679237) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-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-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-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-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide is CC(C)C(=O)N1CC=C(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c(-c4nnc(C(F)F)s4)nn(CC(F)(F)F)c23)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide?
The InChIKey is QZGWMYIDZOEWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F5N7O3S2/c1-13(2)23(38)36-7-3-14(4-8-36)16-9-15(42(39,40)35-24(11-31)5-6-24)10-17-18(21-32-33-22(41-21)20(26)27)34-37(19(16)17)12-25(28,29)30/h3,9-10,13,20,35H,4-8,12H2,1-2H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide has a molecular weight of 629.64 g/mol, XLogP of 4.66, 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-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1-(2,2,2-trifluoroethyl)indazole-5-sulfonamide is sourced from PubChem (CID 168679237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).