7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid

C25H24F3N3O4 — CID 163770911

IUPAC7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
SMILESCC(C)C[C@H](N[C@@H](c1ccc2c(c1)oc1ccc(C(=O)O)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H24F3N3O4/c1-13(2)9-18(22(32)31-24(12-29)7-8-24)30-21(25(26,27)28)14-3-5-16-17-10-15(23(33)34)4-6-19(17)35-20(16)11-14/h3-6,10-11,13,18,21,30H,7-9H2,1-2H3,(H,31,32)(H,33,34)/t18-,21-/m0/s1
InChIKeyMGIZUMCFAYXAID-RXVVDRJESA-N
MW487.48 g/mol
LogP5.06
Rot. Bonds8

About 7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid

7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid (PubChem CID 163770911) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
PubChem CID163770911
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
SMILESCC(C)C[C@H](N[C@@H](c1ccc2c(c1)oc1ccc(C(=O)O)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C25H24F3N3O4/c1-13(2)9-18(22(32)31-24(12-29)7-8-24)30-21(25(26,27)28)14-3-5-16-17-10-15(23(33)34)4-6-19(17)35-20(16)11-14/h3-6,10-11,13,18,21,30H,7-9H2,1-2H3,(H,31,32)(H,33,34)/t18-,21-/m0/s1
InChIKeyMGIZUMCFAYXAID-RXVVDRJESA-N
XLogP5.06
TPSA115.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid with MolForge

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Related Compounds

(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
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
N-(1-cyanocyclopropyl)-4-methyl-2-[[2,2,2-trifluoro-1-[8-(4-methylpiperazin-1-yl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 166677539
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
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-[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)-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
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303

Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid?
The IUPAC name of 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) is 7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid is CC(C)C[C@H](N[C@@H](c1ccc2c(c1)oc1ccc(C(=O)O)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of 7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid?
The InChIKey is MGIZUMCFAYXAID-RXVVDRJESA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-13(2)9-18(22(32)31-24(12-29)7-8-24)30-21(25(26,27)28)14-3-5-16-17-10-15(23(33)34)4-6-19(17)35-20(16)11-14/h3-6,10-11,13,18,21,30H,7-9H2,1-2H3,(H,31,32)(H,33,34)/t18-,21-/m0/s1.
What are the key properties of 7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid?
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid has a molecular weight of 487.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid is sourced from PubChem (CID 163770911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).