(Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide

C21H28F3N7O2 — CID 178057991

IUPAC(Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide
SMILESC/N=C/C(=C\N)C[C@@H](NC)C(=O)NC(C)(C)Cn1nc(C(F)(F)F)cc1-c1cccc(=O)[nH]1
InChIInChI=1S/C21H28F3N7O2/c1-20(2,29-19(33)15(27-4)8-13(10-25)11-26-3)12-31-16(9-17(30-31)21(22,23)24)14-6-5-7-18(32)28-14/h5-7,9-11,15,27H,8,12,25H2,1-4H3,(H,28,32)(H,29,33)/b13-10-,26-11+/t15-/m1/s1
InChIKeyCTJYCLJHJUHNFB-SOSVSBLUSA-N
MW467.50 g/mol
LogP1.67
Rot. Bonds9

About (Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide

(Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide (PubChem CID 178057991) has the molecular formula C21H28F3N7O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is (Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide.

Molecular Properties

Compound Name(Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide
PubChem CID178057991
Molecular FormulaC21H28F3N7O2
Molecular Weight467.50 g/mol
Exact Mass467.23
IUPAC Name(Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide
SMILESC/N=C/C(=C\N)C[C@@H](NC)C(=O)NC(C)(C)Cn1nc(C(F)(F)F)cc1-c1cccc(=O)[nH]1
InChIInChI=1S/C21H28F3N7O2/c1-20(2,29-19(33)15(27-4)8-13(10-25)11-26-3)12-31-16(9-17(30-31)21(22,23)24)14-6-5-7-18(32)28-14/h5-7,9-11,15,27H,8,12,25H2,1-4H3,(H,28,32)(H,29,33)/b13-10-,26-11+/t15-/m1/s1
InChIKeyCTJYCLJHJUHNFB-SOSVSBLUSA-N
XLogP1.67
TPSA130.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide?
The IUPAC name of (Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide (CID 178057991) is (Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide.
What is the SMILES notation for (Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide?
The canonical SMILES for (Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide is C/N=C/C(=C\N)C[C@@H](NC)C(=O)NC(C)(C)Cn1nc(C(F)(F)F)cc1-c1cccc(=O)[nH]1.
What is the InChIKey of (Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide?
The InChIKey is CTJYCLJHJUHNFB-SOSVSBLUSA-N. The full InChI is InChI=1S/C21H28F3N7O2/c1-20(2,29-19(33)15(27-4)8-13(10-25)11-26-3)12-31-16(9-17(30-31)21(22,23)24)14-6-5-7-18(32)28-14/h5-7,9-11,15,27H,8,12,25H2,1-4H3,(H,28,32)(H,29,33)/b13-10-,26-11+/t15-/m1/s1.
What are the key properties of (Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide?
(Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide has a molecular weight of 467.50 g/mol, XLogP of 1.67, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-5-amino-2-(methylamino)-4-(methyliminomethyl)-N-[2-methyl-1-[5-(6-oxo-1H-pyridin-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide is sourced from PubChem (CID 178057991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).