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

C21H22BrF3N4O — CID 10217522

IUPAC(2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2cncc(Br)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C21H22BrF3N4O/c1-13(2)9-18(20(30)28-8-7-26)29-19(21(23,24)25)15-5-3-14(4-6-15)16-10-17(22)12-27-11-16/h3-6,10-13,18-19,29H,8-9H2,1-2H3,(H,28,30)/t18-,19-/m0/s1
InChIKeyGECSRPOFSFYFEA-OALUTQOASA-N
MW483.33 g/mol
LogP4.76
Rot. Bonds8

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

(2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 10217522) has the molecular formula C21H22BrF3N4O and a molecular weight of 483.33 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID10217522
Molecular FormulaC21H22BrF3N4O
Molecular Weight483.33 g/mol
Exact Mass482.09
IUPAC Name(2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2cncc(Br)c2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C21H22BrF3N4O/c1-13(2)9-18(20(30)28-8-7-26)29-19(21(23,24)25)15-5-3-14(4-6-15)16-10-17(22)12-27-11-16/h3-6,10-13,18-19,29H,8-9H2,1-2H3,(H,28,30)/t18-,19-/m0/s1
InChIKeyGECSRPOFSFYFEA-OALUTQOASA-N
XLogP4.76
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 54.76
H-Bond Donors ≤ 52
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)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide
CID 42634754
(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
N-Cyanomethyl-2-diphenylacetylamino-3-(5-methyl-pyridin-3-yl)-propionamide
CID 44359640
5-bromo-N-[(2S)-1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 162671368
2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide chloride
CID 16241982
5-bromo-N-[1-(4-ethylphenyl)ethyl]pyridine-3-carboxamide
CID 603621
US20240336610, Example 11
CID 167451207
N~2~-[4-(Pyridin-3-Yl)benzyl]-L-Lysinamide
CID 91754952
N~2~-[4-(Pyridin-3-Yl)benzyl]-D-Lysinamide
CID 91754954
2-(3-bromopyridin-1-ium-1-yl)-N-(1-phenylethyl)acetamide
CID 4599989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide (CID 10217522) is (2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2cncc(Br)c2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is GECSRPOFSFYFEA-OALUTQOASA-N. The full InChI is InChI=1S/C21H22BrF3N4O/c1-13(2)9-18(20(30)28-8-7-26)29-19(21(23,24)25)15-5-3-14(4-6-15)16-10-17(22)12-27-11-16/h3-6,10-13,18-19,29H,8-9H2,1-2H3,(H,28,30)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide?
(2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 483.33 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 10217522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).