(Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide

C15H23F3N6O — CID 178058297

IUPAC(Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide
SMILESC/N=C/C(=C\N)C[C@@H](N)C(=O)NC(C)(C)Cn1cc(C(F)(F)F)cn1
InChIInChI=1S/C15H23F3N6O/c1-14(2,9-24-8-11(7-22-24)15(16,17)18)23-13(25)12(20)4-10(5-19)6-21-3/h5-8,12H,4,9,19-20H2,1-3H3,(H,23,25)/b10-5-,21-6+/t12-/m1/s1
InChIKeyKVKDKTNBTWFODB-AAUZDAJKSA-N
MW360.38 g/mol
LogP1.06
Rot. Bonds7

About (Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide

(Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide (PubChem CID 178058297) has the molecular formula C15H23F3N6O and a molecular weight of 360.38 g/mol. Its IUPAC name is (Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide.

Molecular Properties

Compound Name(Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide
PubChem CID178058297
Molecular FormulaC15H23F3N6O
Molecular Weight360.38 g/mol
Exact Mass360.19
IUPAC Name(Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide
SMILESC/N=C/C(=C\N)C[C@@H](N)C(=O)NC(C)(C)Cn1cc(C(F)(F)F)cn1
InChIInChI=1S/C15H23F3N6O/c1-14(2,9-24-8-11(7-22-24)15(16,17)18)23-13(25)12(20)4-10(5-19)6-21-3/h5-8,12H,4,9,19-20H2,1-3H3,(H,23,25)/b10-5-,21-6+/t12-/m1/s1
InChIKeyKVKDKTNBTWFODB-AAUZDAJKSA-N
XLogP1.06
TPSA111.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide?
The IUPAC name of (Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide (CID 178058297) is (Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide.
What is the SMILES notation for (Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide?
The canonical SMILES for (Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide is C/N=C/C(=C\N)C[C@@H](N)C(=O)NC(C)(C)Cn1cc(C(F)(F)F)cn1.
What is the InChIKey of (Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide?
The InChIKey is KVKDKTNBTWFODB-AAUZDAJKSA-N. The full InChI is InChI=1S/C15H23F3N6O/c1-14(2,9-24-8-11(7-22-24)15(16,17)18)23-13(25)12(20)4-10(5-19)6-21-3/h5-8,12H,4,9,19-20H2,1-3H3,(H,23,25)/b10-5-,21-6+/t12-/m1/s1.
What are the key properties of (Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide?
(Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide has a molecular weight of 360.38 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-2,5-diamino-4-(methyliminomethyl)-N-[2-methyl-1-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide is sourced from PubChem (CID 178058297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).