(2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide

C21H22BrF3N4O — CID 87345932

IUPAC(2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(CC#N)[C@@H](c1ccc(-c2cncc(Br)c2)cc1)C(F)(F)F
InChIInChI=1S/C21H22BrF3N4O/c1-13(2)9-18(27)20(30)29(8-7-26)19(21(23,24)25)15-5-3-14(4-6-15)16-10-17(22)12-28-11-16/h3-6,10-13,18-19H,8-9,27H2,1-2H3/t18-,19-/m0/s1
InChIKeyNVASTPYQTQGLDP-OALUTQOASA-N
MW483.33 g/mol
LogP4.84
Rot. Bonds7

About (2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide

(2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 87345932) has the molecular formula C21H22BrF3N4O and a molecular weight of 483.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID87345932
Molecular FormulaC21H22BrF3N4O
Molecular Weight483.33 g/mol
Exact Mass482.09
IUPAC Name(2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(CC#N)[C@@H](c1ccc(-c2cncc(Br)c2)cc1)C(F)(F)F
InChIInChI=1S/C21H22BrF3N4O/c1-13(2)9-18(27)20(30)29(8-7-26)19(21(23,24)25)15-5-3-14(4-6-15)16-10-17(22)12-28-11-16/h3-6,10-13,18-19H,8-9,27H2,1-2H3/t18-,19-/m0/s1
InChIKeyNVASTPYQTQGLDP-OALUTQOASA-N
XLogP4.84
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyridin-4-yl)phenyl]ethyl]amino}pentanamide
CID 10194354
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(pyridin-4-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 23648309
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-3-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895814
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-4-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895815
(2S,3S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-3-(4-(pyridin-3-yl)cyclohexyl)butan-1-one
CID 11674721
(2R,3S) N1-[(3S)-Hexahydro-1-(3-(4-trifluoromethylphenyl)pyrid-5-ylmethyl)-2-oxo-1H-azepin-3-yl]-2-(2-methylpropyl)-3-(propyl)-butanediamide
CID 44410502
(2S,3S)-2-amino-1-((S)-3-fluoropyrrolidin-1-yl)-3-(4-(pyridin-4-yl)phenyl)butan-1-one
CID 23645622
2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide chloride
CID 16241982
US20240336610, Example 11
CID 167451207
2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide
CID 4599989
2-(2-bromophenyl)-N-(1-pyridin-3-ylethyl)cyclopropane-1-carboxamide
CID 53573781
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(3-methyl-4-pyridinyl)acetamide
CID 122150779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide (CID 87345932) is (2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N(CC#N)[C@@H](c1ccc(-c2cncc(Br)c2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is NVASTPYQTQGLDP-OALUTQOASA-N. The full InChI is InChI=1S/C21H22BrF3N4O/c1-13(2)9-18(27)20(30)29(8-7-26)19(21(23,24)25)15-5-3-14(4-6-15)16-10-17(22)12-28-11-16/h3-6,10-13,18-19H,8-9,27H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 483.33 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 87345932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).