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

C28H27F3N8O4S2 — CID 171461005

About 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

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 (PubChem CID 171461005) has the molecular formula C28H27F3N8O4S2 and a molecular weight of 660.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171461005
• Molecular Formula: C28H27F3N8O4S2
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.15
• IUPAC Name: 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
• SMILES: CC1CC(c2ncnc3c2c2cc(F)c(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)=CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H27F3N8O4S2/c1-14-9-15(5-8-38(14)26(40)43-27(2,3)4)21-20-16-10-17(29)19(45(41,42)37-28(12-32)6-7-28)11-18(16)39(23(20)34-13-33-21)25-36-35-24(44-25)22(30)31/h5,10-11,13-14,22,37H,6-9H2,1-4H3
• InChIKey: ZSSBNYLWIMKVAE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 155.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-6-fluoropyrimido[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]-6-fluoropyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 171461005) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1CC(c2ncnc3c2c2cc(F)c(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]-6-fluoropyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is ZSSBNYLWIMKVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O4S2/c1-14-9-15(5-8-38(14)26(40)43-27(2,3)4)21-20-16-10-17(29)19(45(41,42)37-28(12-32)6-7-28)11-18(16)39(23(20)34-13-33-21)25-36-35-24(44-25)22(30)31/h5,10-11,13-14,22,37H,6-9H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 660.70 g/mol, XLogP of 5.25, 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]-6-fluoropyrimido[4,5-b]indol-4-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 171461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).