2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

C26H29F3N4O3 — CID 156807218

IUPAC2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)CC(N[C@@H](c1ccc2c(c1)oc1ccc(OCCN)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C26H29F3N4O3/c1-15(2)11-20(24(34)33-25(14-31)7-8-25)32-23(26(27,28)29)16-3-5-18-19-13-17(35-10-9-30)4-6-21(19)36-22(18)12-16/h3-6,12-13,15,20,23,32H,7-11,30H2,1-2H3,(H,33,34)/t20?,23-/m0/s1
InChIKeyDINMKVAHTIKHAV-AKRCKQFNSA-N
MW502.54 g/mol
LogP4.70
Rot. Bonds10

About 2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (PubChem CID 156807218) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
PubChem CID156807218
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)CC(N[C@@H](c1ccc2c(c1)oc1ccc(OCCN)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C26H29F3N4O3/c1-15(2)11-20(24(34)33-25(14-31)7-8-25)32-23(26(27,28)29)16-3-5-18-19-13-17(35-10-9-30)4-6-21(19)36-22(18)12-16/h3-6,12-13,15,20,23,32H,7-11,30H2,1-2H3,(H,33,34)/t20?,23-/m0/s1
InChIKeyDINMKVAHTIKHAV-AKRCKQFNSA-N
XLogP4.70
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-(8-methoxydibenzofuran-3-yl)ethyl]amino]pentanamide
CID 163823529
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
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
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
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
CID 175786004
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)sulfonyldibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677144
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)-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
(2S)-N-(1-cyanocyclopropyl)-2-[[2,2,2-trifluoro-1-(7-fluorodibenzofuran-2-yl)ethyl]amino]pentanamide
CID 166677399
(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
CID 87345222
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 175785848

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The IUPAC name of 2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (CID 156807218) is 2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.
What is the SMILES notation for 2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The canonical SMILES for 2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is CC(C)CC(N[C@@H](c1ccc2c(c1)oc1ccc(OCCN)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of 2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The InChIKey is DINMKVAHTIKHAV-AKRCKQFNSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c1-15(2)11-20(24(34)33-25(14-31)7-8-25)32-23(26(27,28)29)16-3-5-18-19-13-17(35-10-9-30)4-6-21(19)36-22(18)12-16/h3-6,12-13,15,20,23,32H,7-11,30H2,1-2H3,(H,33,34)/t20?,23-/m0/s1.
What are the key properties of 2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide has a molecular weight of 502.54 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[8-(2-aminoethoxy)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is sourced from PubChem (CID 156807218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).