tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C28H28F2N8O4S2 — CID 171460826

IUPACtert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H28F2N8O4S2/c1-15-11-16(7-10-37(15)26(39)42-27(2,3)4)21-20-18-6-5-17(44(40,41)36-28(13-31)8-9-28)12-19(18)38(23(20)33-14-32-21)25-35-34-24(43-25)22(29)30/h5-7,12,14-15,22,36H,8-11H2,1-4H3
InChIKeyMGVMZBDBUQEMMW-UHFFFAOYSA-N
MW642.71 g/mol
LogP5.11
Rot. Bonds6

About tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 171460826) has the molecular formula C28H28F2N8O4S2 and a molecular weight of 642.71 g/mol. Its IUPAC name is tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID171460826
Molecular FormulaC28H28F2N8O4S2
Molecular Weight642.71 g/mol
Exact Mass642.16
IUPAC Nametert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H28F2N8O4S2/c1-15-11-16(7-10-37(15)26(39)42-27(2,3)4)21-20-18-6-5-17(44(40,41)36-28(13-31)8-9-28)12-19(18)38(23(20)33-14-32-21)25-35-34-24(43-25)22(29)30/h5-7,12,14-15,22,36H,8-11H2,1-4H3
InChIKeyMGVMZBDBUQEMMW-UHFFFAOYSA-N
XLogP5.11
TPSA155.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoropyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171461005
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-(2-methylpiperazin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460791
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460869
4-[1-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carbonyl]piperidin-4-yl]-N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 174236550
4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-N-(2-hydroxypropyl)-N-methylpiperidine-1-carboxamide
CID 171460933
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171461011
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
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460895
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(1-methylimidazol-2-yl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide
CID 171460872
N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171460871
N-(1-cyanocyclopropyl)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrimido[4,5-b]indole-7-sulfonamide
CID 171461061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 171460826) is tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CC(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MGVMZBDBUQEMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O4S2/c1-15-11-16(7-10-37(15)26(39)42-27(2,3)4)21-20-18-6-5-17(44(40,41)36-28(13-31)8-9-28)12-19(18)38(23(20)33-14-32-21)25-35-34-24(43-25)22(29)30/h5-7,12,14-15,22,36H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 642.71 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[(1-cyanocyclopropyl)sulfamoyl]-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 171460826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).