(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide

C20H22F3N5O — CID 10216231

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ncccn2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C20H22F3N5O/c1-13(2)12-16(19(29)27-11-8-24)28-17(20(21,22)23)14-4-6-15(7-5-14)18-25-9-3-10-26-18/h3-7,9-10,13,16-17,28H,11-12H2,1-2H3,(H,27,29)/t16-,17-/m0/s1
InChIKeyJIAJPIQRIJHHAB-IRXDYDNUSA-N
MW405.42 g/mol
LogP3.39
Rot. Bonds8

About (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide (PubChem CID 10216231) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide
PubChem CID10216231
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ncccn2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C20H22F3N5O/c1-13(2)12-16(19(29)27-11-8-24)28-17(20(21,22)23)14-4-6-15(7-5-14)18-25-9-3-10-26-18/h3-7,9-10,13,16-17,28H,11-12H2,1-2H3,(H,27,29)/t16-,17-/m0/s1
InChIKeyJIAJPIQRIJHHAB-IRXDYDNUSA-N
XLogP3.39
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide (CID 10216231) is (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ncccn2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide?
The InChIKey is JIAJPIQRIJHHAB-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-13(2)12-16(19(29)27-11-8-24)28-17(20(21,22)23)14-4-6-15(7-5-14)18-25-9-3-10-26-18/h3-7,9-10,13,16-17,28H,11-12H2,1-2H3,(H,27,29)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide has a molecular weight of 405.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-(4-pyrimidin-2-ylphenyl)ethyl]amino]pentanamide is sourced from PubChem (CID 10216231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).