(Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane

C28H44F4N6O2 — CID 178058064

IUPAC(Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane
SMILESCC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(N)CC(=C/N)/C=N/C(C)F
InChIInChI=1S/C26H38F4N6O2.C2H6/c1-7-16(2)10-20(9-8-17(3)37)22-12-23(26(28,29)30)35-36(22)15-25(5,6)34-24(38)21(32)11-19(13-31)14-33-18(4)27;1-2/h8-10,12-14,16,18,21H,7,11,15,31-32H2,1-6H3,(H,34,38);1-2H3/b9-8-,19-13-,20-10+,33-14+;
InChIKeyZPWQFYCTGYBMNL-JCDARAHHSA-N
MW572.69 g/mol
LogP5.34
Rot. Bonds13

About (Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane

(Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane (PubChem CID 178058064) has the molecular formula C28H44F4N6O2 and a molecular weight of 572.69 g/mol. Its IUPAC name is (Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane.

Molecular Properties

Compound Name(Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane
PubChem CID178058064
Molecular FormulaC28H44F4N6O2
Molecular Weight572.69 g/mol
Exact Mass572.35
IUPAC Name(Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane
SMILESCC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(N)CC(=C/N)/C=N/C(C)F
InChIInChI=1S/C26H38F4N6O2.C2H6/c1-7-16(2)10-20(9-8-17(3)37)22-12-23(26(28,29)30)35-36(22)15-25(5,6)34-24(38)21(32)11-19(13-31)14-33-18(4)27;1-2/h8-10,12-14,16,18,21H,7,11,15,31-32H2,1-6H3,(H,34,38);1-2H3/b9-8-,19-13-,20-10+,33-14+;
InChIKeyZPWQFYCTGYBMNL-JCDARAHHSA-N
XLogP5.34
TPSA128.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane?
The IUPAC name of (Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane (CID 178058064) is (Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane.
What is the SMILES notation for (Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane?
The canonical SMILES for (Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane is CC.CCC(C)/C=C(\C=C/C(C)=O)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)C(N)CC(=C/N)/C=N/C(C)F.
What is the InChIKey of (Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane?
The InChIKey is ZPWQFYCTGYBMNL-JCDARAHHSA-N. The full InChI is InChI=1S/C26H38F4N6O2.C2H6/c1-7-16(2)10-20(9-8-17(3)37)22-12-23(26(28,29)30)35-36(22)15-25(5,6)34-24(38)21(32)11-19(13-31)14-33-18(4)27;1-2/h8-10,12-14,16,18,21H,7,11,15,31-32H2,1-6H3,(H,34,38);1-2H3/b9-8-,19-13-,20-10+,33-14+;.
What are the key properties of (Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane?
(Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane has a molecular weight of 572.69 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,5-diamino-4-[(E)-1-fluoroethyliminomethyl]-N-[2-methyl-1-[5-[(3Z,5E)-7-methyl-2-oxonona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]pent-4-enamide;ethane is sourced from PubChem (CID 178058064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).