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

C25H23F2N11O2S2 — CID 171460872

About 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

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 (PubChem CID 171460872) has the molecular formula C25H23F2N11O2S2 and a molecular weight of 611.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171460872
• Molecular Formula: C25H23F2N11O2S2
• Molecular Weight: 611.66 g/mol
• Exact Mass: 611.14
• IUPAC Name: 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
• SMILES: Cn1ccnc1N1CCN(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)CC1
• InChI: InChI=1S/C25H23F2N11O2S2/c1-35-7-6-29-23(35)37-10-8-36(9-11-37)20-18-16-3-2-15(42(39,40)34-25(13-28)4-5-25)12-17(16)38(21(18)31-14-30-20)24-33-32-22(41-24)19(26)27/h2-3,6-7,12,14,19,34H,4-5,8-11H2,1H3
• InChIKey: KUOAVQHNNHAMDO-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 150.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.66
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1ccnc1N1CCN(c2ncnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)CC1.

What is the InChIKey of 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?

The InChIKey is KUOAVQHNNHAMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N11O2S2/c1-35-7-6-29-23(35)37-10-8-36(9-11-37)20-18-16-3-2-15(42(39,40)34-25(13-28)4-5-25)12-17(16)38(21(18)31-14-30-20)24-33-32-22(41-24)19(26)27/h2-3,6-7,12,14,19,34H,4-5,8-11H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 611.66 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 13 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-(1-methylimidazol-2-yl)piperazin-1-yl]pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).