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

C29H34F3N5O2 — CID 166677539

IUPACN-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
SMILESCC(C)CC(NC(c1ccc2c(c1)oc1ccc(N3CCN(C)CC3)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C29H34F3N5O2/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(37-12-10-36(3)11-13-37)5-7-24(22)39-25(21)15-19/h4-7,15-16,18,23,26,34H,8-14H2,1-3H3,(H,35,38)
InChIKeyQNSNEFFOHLVCPU-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.12
Rot. Bonds8

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

N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide (PubChem CID 166677539) has the molecular formula C29H34F3N5O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
PubChem CID166677539
Molecular FormulaC29H34F3N5O2
Molecular Weight541.62 g/mol
Exact Mass541.27
IUPAC NameN-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
SMILESCC(C)CC(NC(c1ccc2c(c1)oc1ccc(N3CCN(C)CC3)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C29H34F3N5O2/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(37-12-10-36(3)11-13-37)5-7-24(22)39-25(21)15-19/h4-7,15-16,18,23,26,34H,8-14H2,1-3H3,(H,35,38)
InChIKeyQNSNEFFOHLVCPU-UHFFFAOYSA-N
XLogP5.12
TPSA84.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677144
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
N-(1-cyanocyclopropyl)-2-[[1-[8-(2,2-difluoro-1-hydroxyethyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 166666921
2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 156807218
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
CID 175786004
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-[2-(oxan-2-yl)pyrazol-3-yl]dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677552
7-[1-[[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-N-[2-(dimethylamino)ethyl]dibenzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166666821
(2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide
CID 166677399
methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(4-methyl-2-oxopiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
CID 156807103
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[(7-morpholin-4-yldibenzofuran-2-yl)sulfonylamino]pentanamide
CID 166666792

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)dibenzofuran-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)dibenzofuran-3-yl]ethyl]amino]pentanamide (CID 166677539) is N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-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)dibenzofuran-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)dibenzofuran-3-yl]ethyl]amino]pentanamide is CC(C)CC(NC(c1ccc2c(c1)oc1ccc(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)dibenzofuran-3-yl]ethyl]amino]pentanamide?
The InChIKey is QNSNEFFOHLVCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2/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(37-12-10-36(3)11-13-37)5-7-24(22)39-25(21)15-19/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)dibenzofuran-3-yl]ethyl]amino]pentanamide?
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide has a molecular weight of 541.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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)dibenzofuran-3-yl]ethyl]amino]pentanamide is sourced from PubChem (CID 166677539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).