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

C23H22F2N8O2S2 — CID 171461043

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

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylpiperazin-1-yl)pyrido[2,3-b]indole-7-sulfonamide (PubChem CID 171461043) has the molecular formula C23H22F2N8O2S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylpiperazin-1-yl)pyrido[2,3-b]indole-7-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylpiperazin-1-yl)pyrido[2,3-b]indole-7-sulfonamide
• PubChem CID: 171461043
• Molecular Formula: C23H22F2N8O2S2
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.13
• IUPAC Name: N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylpiperazin-1-yl)pyrido[2,3-b]indole-7-sulfonamide
• SMILES: CN1CCN(c2ccnc3c2c2ccc(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)CC1
• InChI: InChI=1S/C23H22F2N8O2S2/c1-31-8-10-32(11-9-31)16-4-7-27-20-18(16)15-3-2-14(37(34,35)30-23(13-26)5-6-23)12-17(15)33(20)22-29-28-21(36-22)19(24)25/h2-4,7,12,19,30H,5-6,8-11H2,1H3
• InChIKey: URJGIXRLJKTZSW-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 120.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylpiperazin-1-yl)pyrido[2,3-b]indole-7-sulfonamide (CID 171461043) is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylpiperazin-1-yl)pyrido[2,3-b]indole-7-sulfonamide.

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

The canonical SMILES for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylpiperazin-1-yl)pyrido[2,3-b]indole-7-sulfonamide is CN1CCN(c2ccnc3c2c2ccc(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-methylpiperazin-1-yl)pyrido[2,3-b]indole-7-sulfonamide?

The InChIKey is URJGIXRLJKTZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O2S2/c1-31-8-10-32(11-9-31)16-4-7-27-20-18(16)15-3-2-14(37(34,35)30-23(13-26)5-6-23)12-17(15)33(20)22-29-28-21(36-22)19(24)25/h2-4,7,12,19,30H,5-6,8-11H2,1H3.

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

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylpiperazin-1-yl)pyrido[2,3-b]indole-7-sulfonamide has a molecular weight of 544.61 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-methylpiperazin-1-yl)pyrido[2,3-b]indole-7-sulfonamide is sourced from PubChem (CID 171461043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).