N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide

C22H20F2N8O3S2 — CID 171460869

About N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171460869) has the molecular formula C22H20F2N8O3S2 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
• PubChem CID: 171460869
• Molecular Formula: C22H20F2N8O3S2
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.11
• IUPAC Name: N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide
• SMILES: N#CC1(NS(=O)(=O)c2ccc3c4c(N5CCC(O)CC5)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1
• InChI: InChI=1S/C22H20F2N8O3S2/c23-17(24)20-28-29-21(36-20)32-15-9-13(37(34,35)30-22(10-25)5-6-22)1-2-14(15)16-18(26-11-27-19(16)32)31-7-3-12(33)4-8-31/h1-2,9,11-12,17,30,33H,3-8H2
• InChIKey: BSMJSDGGNKHJMM-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 149.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide?

The IUPAC name of 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) is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide is N#CC1(NS(=O)(=O)c2ccc3c4c(N5CCC(O)CC5)ncnc4n(-c4nnc(C(F)F)s4)c3c2)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide?

The InChIKey is BSMJSDGGNKHJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O3S2/c23-17(24)20-28-29-21(36-20)32-15-9-13(37(34,35)30-22(10-25)5-6-22)1-2-14(15)16-18(26-11-27-19(16)32)31-7-3-12(33)4-8-31/h1-2,9,11-12,17,30,33H,3-8H2.

What are the key properties of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide?

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 546.59 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-hydroxypiperidin-1-yl)pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).