(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide

C21H22BrF2N3O — CID 86590551

IUPAC(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)c1ccc(F)cc1F)C(=O)NCC#N
InChIInChI=1S/C21H22BrF2N3O/c1-13(2)11-19(21(28)26-10-9-25)27-20(14-3-5-15(22)6-4-14)17-8-7-16(23)12-18(17)24/h3-8,12-13,19-20,27H,10-11H2,1-2H3,(H,26,28)/t19-,20-/m0/s1
InChIKeyVFUQQQHEMVGSHM-PMACEKPBSA-N
MW450.33 g/mol
LogP4.46
Rot. Bonds8

About (2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 86590551) has the molecular formula C21H22BrF2N3O and a molecular weight of 450.33 g/mol. Its IUPAC name is (2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID86590551
Molecular FormulaC21H22BrF2N3O
Molecular Weight450.33 g/mol
Exact Mass449.09
IUPAC Name(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)c1ccc(F)cc1F)C(=O)NCC#N
InChIInChI=1S/C21H22BrF2N3O/c1-13(2)11-19(21(28)26-10-9-25)27-20(14-3-5-15(22)6-4-14)17-8-7-16(23)12-18(17)24/h3-8,12-13,19-20,27H,10-11H2,1-2H3,(H,26,28)/t19-,20-/m0/s1
InChIKeyVFUQQQHEMVGSHM-PMACEKPBSA-N
XLogP4.46
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 59715490
(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
CID 59715505
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methylpropanoyl)phenyl]ethyl]amino]pentanamide
CID 87345360
(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298627
(2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide
CID 143398503
(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 10026746
1-(4-bromophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680812
(2S)-N-(cyanomethyl)-4-methyl-2-[[phenyl-[4-(pyridin-3-ylmethyl)phenyl]methyl]amino]pentanamide
CID 87345801
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369318
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
CID 127054399
N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]amino]pentanamide
CID 91468614
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(3,4-dimethoxyphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 10195359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide (CID 86590551) is (2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)c1ccc(F)cc1F)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is VFUQQQHEMVGSHM-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22BrF2N3O/c1-13(2)11-19(21(28)26-10-9-25)27-20(14-3-5-15(22)6-4-14)17-8-7-16(23)12-18(17)24/h3-8,12-13,19-20,27H,10-11H2,1-2H3,(H,26,28)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 450.33 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 86590551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).