N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide

C19H14F2N8O2S2 — CID 168679165

IUPACN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide
SMILESCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(-c3ccncn3)c21
InChIInChI=1S/C19H14F2N8O2S2/c1-29-15-11(13-2-5-23-9-24-13)6-10(33(30,31)28-19(8-22)3-4-19)7-12(15)14(27-29)17-25-26-18(32-17)16(20)21/h2,5-7,9,16,28H,3-4H2,1H3
InChIKeyWBFBJUFOBWOJFA-UHFFFAOYSA-N
MW488.51 g/mol
LogP2.82
Rot. Bonds6

About N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide (PubChem CID 168679165) has the molecular formula C19H14F2N8O2S2 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide
PubChem CID168679165
Molecular FormulaC19H14F2N8O2S2
Molecular Weight488.51 g/mol
Exact Mass488.06
IUPAC NameN-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide
SMILESCn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(-c3ccncn3)c21
InChIInChI=1S/C19H14F2N8O2S2/c1-29-15-11(13-2-5-23-9-24-13)6-10(33(30,31)28-19(8-22)3-4-19)7-12(15)14(27-29)17-25-26-18(32-17)16(20)21/h2,5-7,9,16,28H,3-4H2,1H3
InChIKeyWBFBJUFOBWOJFA-UHFFFAOYSA-N
XLogP2.82
TPSA139.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(6-propan-2-ylsulfonyl-3-pyridinyl)indazole-5-sulfonamide
CID 175680978
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-(5-fluoro-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1-methylindazole-5-sulfonamide
CID 175681021
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide
CID 175680958
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide
CID 168679176
ethyl 4-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 175680988
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(4-propanoylpiperazin-1-yl)indazole-5-sulfonamide
CID 168679178
N-(1-cyanocyclopropyl)-1-methyl-7-(5-propan-2-ylsulfinyl-2-pyridinyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]indazole-5-sulfonamide
CID 175681001
1-[5-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methylindazol-7-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 168679222
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide
CID 169044860
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[9-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]indazole-5-sulfonamide
CID 168679217
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[3-(2-methylpropanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]indazole-5-sulfonamide
CID 168679231
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[ethyl-[[1-(2-methylpropanoyl)azetidin-2-yl]methyl]amino]-1-methylindazole-5-sulfonamide
CID 170196365

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide (CID 168679165) is N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide is Cn1nc(-c2nnc(C(F)F)s2)c2cc(S(=O)(=O)NC3(C#N)CC3)cc(-c3ccncn3)c21.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide?
The InChIKey is WBFBJUFOBWOJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N8O2S2/c1-29-15-11(13-2-5-23-9-24-13)6-10(33(30,31)28-19(8-22)3-4-19)7-12(15)14(27-29)17-25-26-18(32-17)16(20)21/h2,5-7,9,16,28H,3-4H2,1H3.
What are the key properties of N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide?
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-pyrimidin-4-ylindazole-5-sulfonamide has a molecular weight of 488.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-pyrimidin-4-ylindazole-5-sulfonamide is sourced from PubChem (CID 168679165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).