(Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane

C31H46F6N6O — CID 178058112

IUPAC(Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane
SMILESCC.CCC(C)/C=C(\C=C(\F)C(C)=C1CCC1)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)[C@H](N)CC(=C/N)/C=N/C(F)F
InChIInChI=1S/C29H40F6N6O.C2H6/c1-6-17(2)10-21(12-22(30)18(3)20-8-7-9-20)24-13-25(29(33,34)35)40-41(24)16-28(4,5)39-26(42)23(37)11-19(14-36)15-38-27(31)32;1-2/h10,12-15,17,23,27H,6-9,11,16,36-37H2,1-5H3,(H,39,42);1-2H3/b19-14-,21-10+,22-12+,38-15+;/t17?,23-;/m1./s1
InChIKeyGLQDHJBRRLQENR-CJJOFMNISA-N
MW632.74 g/mol
LogP7.46
Rot. Bonds13

About (Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane

(Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane (PubChem CID 178058112) has the molecular formula C31H46F6N6O and a molecular weight of 632.74 g/mol. Its IUPAC name is (Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane.

Molecular Properties

Compound Name(Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane
PubChem CID178058112
Molecular FormulaC31H46F6N6O
Molecular Weight632.74 g/mol
Exact Mass632.36
IUPAC Name(Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane
SMILESCC.CCC(C)/C=C(\C=C(\F)C(C)=C1CCC1)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)[C@H](N)CC(=C/N)/C=N/C(F)F
InChIInChI=1S/C29H40F6N6O.C2H6/c1-6-17(2)10-21(12-22(30)18(3)20-8-7-9-20)24-13-25(29(33,34)35)40-41(24)16-28(4,5)39-26(42)23(37)11-19(14-36)15-38-27(31)32;1-2/h10,12-15,17,23,27H,6-9,11,16,36-37H2,1-5H3,(H,39,42);1-2H3/b19-14-,21-10+,22-12+,38-15+;/t17?,23-;/m1./s1
InChIKeyGLQDHJBRRLQENR-CJJOFMNISA-N
XLogP7.46
TPSA111.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane?
The IUPAC name of (Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane (CID 178058112) is (Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane.
What is the SMILES notation for (Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane?
The canonical SMILES for (Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane is CC.CCC(C)/C=C(\C=C(\F)C(C)=C1CCC1)c1cc(C(F)(F)F)nn1CC(C)(C)NC(=O)[C@H](N)CC(=C/N)/C=N/C(F)F.
What is the InChIKey of (Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane?
The InChIKey is GLQDHJBRRLQENR-CJJOFMNISA-N. The full InChI is InChI=1S/C29H40F6N6O.C2H6/c1-6-17(2)10-21(12-22(30)18(3)20-8-7-9-20)24-13-25(29(33,34)35)40-41(24)16-28(4,5)39-26(42)23(37)11-19(14-36)15-38-27(31)32;1-2/h10,12-15,17,23,27H,6-9,11,16,36-37H2,1-5H3,(H,39,42);1-2H3/b19-14-,21-10+,22-12+,38-15+;/t17?,23-;/m1./s1.
What are the key properties of (Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane?
(Z,2R)-2,5-diamino-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane has a molecular weight of 632.74 g/mol, XLogP of 7.46, 13 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-N-[1-[5-[(3E,5E)-2-cyclobutylidene-3-fluoro-7-methylnona-3,5-dien-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-yl]-4-[(E)-difluoromethyliminomethyl]pent-4-enamide;ethane is sourced from PubChem (CID 178058112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).