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

C33H41F2N9O4S2Si — CID 174236550

About 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

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 (PubChem CID 174236550) has the molecular formula C33H41F2N9O4S2Si and a molecular weight of 757.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174236550
• Molecular Formula: C33H41F2N9O4S2Si
• Molecular Weight: 757.97 g/mol
• Exact Mass: 757.25
• IUPAC Name: 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
• SMILES: CC(C)(C)[Si](C)(C)OC1CCN(C(=O)N2CCC(c3ncnc4c3c3ccc(S(=O)(=O)NC5(C#N)CC5)cc3n4-c3nnc(C(F)F)s3)CC2)C1
• InChI: InChI=1S/C33H41F2N9O4S2Si/c1-32(2,3)51(4,5)48-21-10-15-43(17-21)31(45)42-13-8-20(9-14-42)26-25-23-7-6-22(50(46,47)41-33(18-36)11-12-33)16-24(23)44(28(25)38-19-37-26)30-40-39-29(49-30)27(34)35/h6-7,16,19-21,27,41H,8-15,17H2,1-5H3
• InChIKey: LAUBNQLNLSQLMM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 159.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.97
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)[Si](C)(C)OC1CCN(C(=O)N2CCC(c3ncnc4c3c3ccc(S(=O)(=O)NC5(C#N)CC5)cc3n4-c3nnc(C(F)F)s3)CC2)C1.

What is the InChIKey of 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?

The InChIKey is LAUBNQLNLSQLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N9O4S2Si/c1-32(2,3)51(4,5)48-21-10-15-43(17-21)31(45)42-13-8-20(9-14-42)26-25-23-7-6-22(50(46,47)41-33(18-36)11-12-33)16-24(23)44(28(25)38-19-37-26)30-40-39-29(49-30)27(34)35/h6-7,16,19-21,27,41H,8-15,17H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 757.97 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174236550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).