N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide

C26H25F3N8O3S2 — CID 171460820

About N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide (PubChem CID 171460820) has the molecular formula C26H25F3N8O3S2 and a molecular weight of 618.67 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
• PubChem CID: 171460820
• Molecular Formula: C26H25F3N8O3S2
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.14
• IUPAC Name: N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide
• SMILES: CC(C)C(=O)N1CCC(c2ncnc3c2c2cc(F)c(S(=O)(=O)NC4(C#N)CC4)cc2n3-c2nnc(C(F)F)s2)CC1
• InChI: InChI=1S/C26H25F3N8O3S2/c1-13(2)24(38)36-7-3-14(4-8-36)20-19-15-9-16(27)18(42(39,40)35-26(11-30)5-6-26)10-17(15)37(22(19)32-12-31-20)25-34-33-23(41-25)21(28)29/h9-10,12-14,21,35H,3-8H2,1-2H3
• InChIKey: YVTWMDGMMJYPAZ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 146.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	4.20
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]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide?

The IUPAC name of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide (CID 171460820) is N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-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]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide is CC(C)C(=O)N1CCC(c2ncnc3c2c2cc(F)c(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]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide?

The InChIKey is YVTWMDGMMJYPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3S2/c1-13(2)24(38)36-7-3-14(4-8-36)20-19-15-9-16(27)18(42(39,40)35-26(11-30)5-6-26)10-17(15)37(22(19)32-12-31-20)25-34-33-23(41-25)21(28)29/h9-10,12-14,21,35H,3-8H2,1-2H3.

What are the key properties of N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide?

N-(1-cyanocyclopropyl)-9-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide has a molecular weight of 618.67 g/mol, XLogP of 4.20, 7 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]-6-fluoro-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimido[4,5-b]indole-7-sulfonamide is sourced from PubChem (CID 171460820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).