N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide

C29H34F3N5O4S — CID 166677144

About N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide

N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide (PubChem CID 166677144) has the molecular formula C29H34F3N5O4S and a molecular weight of 605.68 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide
• PubChem CID: 166677144
• Molecular Formula: C29H34F3N5O4S
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.23
• IUPAC Name: N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide
• SMILES: CC(C)CC(NC(c1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCN(C)CC3)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C29H34F3N5O4S/c1-18(2)14-23(27(38)35-28(17-33)8-9-28)34-26(29(30,31)32)19-4-6-21-22-16-20(5-7-24(22)41-25(21)15-19)42(39,40)37-12-10-36(3)11-13-37/h4-7,15-16,18,23,26,34H,8-14H2,1-3H3,(H,35,38)
• InChIKey: JIYRUYUTNMZBSD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide?

The IUPAC name of N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide (CID 166677144) is N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide is CC(C)CC(NC(c1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCN(C)CC3)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide?

The InChIKey is JIYRUYUTNMZBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4S/c1-18(2)14-23(27(38)35-28(17-33)8-9-28)34-26(29(30,31)32)19-4-6-21-22-16-20(5-7-24(22)41-25(21)15-19)42(39,40)37-12-10-36(3)11-13-37/h4-7,15-16,18,23,26,34H,8-14H2,1-3H3,(H,35,38).

What are the key properties of N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide?

N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide has a molecular weight of 605.68 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide is sourced from PubChem (CID 166677144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).