N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide

C24H26F2N8O3S2 — CID 169038494

IUPACN-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide
SMILESCC1CN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c2cnn3-c2nnc(C(F)F)s2)CCN1C(=O)C1(C)CC1
InChIInChI=1S/C24H26F2N8O3S2/c1-14-12-32(7-8-33(14)21(35)23(2)3-4-23)17-9-15(39(36,37)31-24(13-27)5-6-24)10-18-16(17)11-28-34(18)22-30-29-20(38-22)19(25)26/h9-11,14,19,31H,3-8,12H2,1-2H3
InChIKeyYEAOVRGOKIJKEH-UHFFFAOYSA-N
MW576.66 g/mol
LogP2.99
Rot. Bonds7

About N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide

N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide (PubChem CID 169038494) has the molecular formula C24H26F2N8O3S2 and a molecular weight of 576.66 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide
PubChem CID169038494
Molecular FormulaC24H26F2N8O3S2
Molecular Weight576.66 g/mol
Exact Mass576.15
IUPAC NameN-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide
SMILESCC1CN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c2cnn3-c2nnc(C(F)F)s2)CCN1C(=O)C1(C)CC1
InChIInChI=1S/C24H26F2N8O3S2/c1-14-12-32(7-8-33(14)21(35)23(2)3-4-23)17-9-15(39(36,37)31-24(13-27)5-6-24)10-18-16(17)11-28-34(18)22-30-29-20(38-22)19(25)26/h9-11,14,19,31H,3-8,12H2,1-2H3
InChIKeyYEAOVRGOKIJKEH-UHFFFAOYSA-N
XLogP2.99
TPSA137.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[(8aR)-2-methyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-6-sulfonamide;4-[(8aS)-2-methyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-6-sulfonamide
CID 167677216
1-[[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazol-6-yl]sulfanylamino]cyclopropane-1-carbonitrile
CID 175622949
(2S,6S)-4-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]indazol-4-yl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 170172942
N-[(1S,2S)-1-cyano-2-(2-hydroxyethyl)cyclopropyl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]indazole-6-sulfonamide
CID 169032113
N-(1-cyanocyclopropyl)-1-(cyanomethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]indazole-5-sulfonamide
CID 168679244
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]indazole-6-sulfonamide
CID 169032036
4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[3-(fluoromethyl)oxetan-3-yl]indazole-6-sulfonamide
CID 169031982
(2,2-difluoroethanimidoyl) 6-[(1-cyanocyclopropyl)sulfamoyl]-4-[3-methyl-4-(2-methylbutanoyl)piperazin-1-yl]indazole-1-carboximidothioate
CID 156709379
N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine
CID 170240382
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[(3S,5R)-3,5-dimethyl-4-(2-methylpropanoyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460740
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylazetidine-3-carbonyl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460687
4-chloro-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[2-(2-hydroxyethyl)-1-methylcyclopropyl]indazole-6-sulfonamide
CID 169032130

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide (CID 169038494) is N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide is CC1CN(c2cc(S(=O)(=O)NC3(C#N)CC3)cc3c2cnn3-c2nnc(C(F)F)s2)CCN1C(=O)C1(C)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide?
The InChIKey is YEAOVRGOKIJKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O3S2/c1-14-12-32(7-8-33(14)21(35)23(2)3-4-23)17-9-15(39(36,37)31-24(13-27)5-6-24)10-18-16(17)11-28-34(18)22-30-29-20(38-22)19(25)26/h9-11,14,19,31H,3-8,12H2,1-2H3.
What are the key properties of N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide?
N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide has a molecular weight of 576.66 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]indazole-6-sulfonamide is sourced from PubChem (CID 169038494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).