(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide

C25H26F3N3O4S — CID 175786004

IUPAC(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(c1ccc2c(c1)oc1cc(S(C)(=O)=O)ccc12)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H26F3N3O4S/c1-14(2)10-19(23(32)31-24(13-29)8-9-24)30-22(25(26,27)28)15-4-6-17-18-7-5-16(36(3,33)34)12-21(18)35-20(17)11-15/h4-7,11-12,14,19,22,30H,8-10H2,1-3H3,(H,31,32)/t19-,22?/m0/s1
InChIKeyOKEMOQKJNGUEMC-YDNXMHBPSA-N
MW521.56 g/mol
LogP4.77
Rot. Bonds8

About (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide

(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide (PubChem CID 175786004) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
PubChem CID175786004
Molecular FormulaC25H26F3N3O4S
Molecular Weight521.56 g/mol
Exact Mass521.16
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(c1ccc2c(c1)oc1cc(S(C)(=O)=O)ccc12)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H26F3N3O4S/c1-14(2)10-19(23(32)31-24(13-29)8-9-24)30-22(25(26,27)28)15-4-6-17-18-7-5-16(36(3,33)34)12-21(18)35-20(17)11-15/h4-7,11-12,14,19,22,30H,8-10H2,1-3H3,(H,31,32)/t19-,22?/m0/s1
InChIKeyOKEMOQKJNGUEMC-YDNXMHBPSA-N
XLogP4.77
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.56
LogP ≤ 54.77
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
(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)-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-[[(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
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677539
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)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide (CID 175786004) is (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide is CC(C)C[C@H](NC(c1ccc2c(c1)oc1cc(S(C)(=O)=O)ccc12)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide?
The InChIKey is OKEMOQKJNGUEMC-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H26F3N3O4S/c1-14(2)10-19(23(32)31-24(13-29)8-9-24)30-22(25(26,27)28)15-4-6-17-18-7-5-16(36(3,33)34)12-21(18)35-20(17)11-15/h4-7,11-12,14,19,22,30H,8-10H2,1-3H3,(H,31,32)/t19-,22?/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide?
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide has a molecular weight of 521.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-(7-methylsulfonyldibenzofuran-3-yl)ethyl]amino]pentanamide is sourced from PubChem (CID 175786004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).